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/JYP_PFOA_2-6a855ae8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa: 1 curr_seq: _GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((......)).)))............_ nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa: 1 curr_seq: _GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((......)).)))............_ nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa: 1 curr_seq: _GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((......)).)))............_ nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa: 1 curr_seq: _GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((......)).)))............_ nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa: 1 curr_seq: _GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((......)).)))............_ nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa: 1 curr_seq: _GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((......)).)))............_ nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa: 1 curr_seq: _GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((......)).)))............_ nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa: 1 curr_seq: _GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((......)).)))............_ nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa: 1 curr_seq: _GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((......)).)))............_ nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JYP_PFOA_2-6a855ae8/inputs/seq.fa: 1 curr_seq: _GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUGGGGUGGUAGGCUGUAAAGGGGGUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 30 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((......)).)))............_ nucl1: 5, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 4, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 1, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 0, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 17 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 58.786455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 58.786455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498055 (E_RNA) where: Base-Base interactions energy: -2.084 where: short stacking energy: -2.084 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 172.285 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 58.786455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 58.786455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498055 (E_RNA) where: Base-Base interactions energy: -2.084 where: short stacking energy: -2.084 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 172.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 58.786455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 58.786455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498055 (E_RNA) where: Base-Base interactions energy: -2.084 where: short stacking energy: -2.084 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 172.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 58.786455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 58.786455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498055 (E_RNA) where: Base-Base interactions energy: -2.084 where: short stacking energy: -2.084 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 172.285 (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: 1 Temperature: 1.100000 Total energy: 58.786455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 58.786455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498055 (E_RNA) where: Base-Base interactions energy: -2.084 where: short stacking energy: -2.084 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 172.285 (S_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: 58.786455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 58.786455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498055 (E_RNA) where: Base-Base interactions energy: -2.084 where: short stacking energy: -2.084 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 172.285 (S_DIST_RNA) chem. 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: 58.786455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 58.786455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498055 (E_RNA) where: Base-Base interactions energy: -2.084 where: short stacking energy: -2.084 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 172.285 (S_DIST_RNA) chem. 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: 58.786455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 58.786455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498055 (E_RNA) where: Base-Base interactions energy: -2.084 where: short stacking energy: -2.084 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 172.285 (S_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: 58.786455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 58.786455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498055 (E_RNA) where: Base-Base interactions energy: -2.084 where: short stacking energy: -2.084 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 172.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 58.786455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 58.786455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498055 (E_RNA) where: Base-Base interactions energy: -2.084 where: short stacking energy: -2.084 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 172.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -245.254335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.254335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.880516 (E_RNA) where: Base-Base interactions energy: -153.412 where: short stacking energy: -93.274 Base-Backbone interact. energy: -0.053 local terms energy: -95.414822 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -210.265249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.265249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.622453 (E_RNA) where: Base-Base interactions energy: -114.675 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.087 local terms energy: -97.861225 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -216.242640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.242640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.043008 (E_RNA) where: Base-Base interactions energy: -133.650 where: short stacking energy: -83.991 Base-Backbone interact. energy: -0.208 local terms energy: -83.184882 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -16.330 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -191.684292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.684292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.676433 (E_RNA) where: Base-Base interactions energy: -103.626 where: short stacking energy: -70.239 Base-Backbone interact. energy: -0.339 local terms energy: -94.711440 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -205.610954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.610954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.656611 (E_RNA) where: Base-Base interactions energy: -120.938 where: short stacking energy: -85.500 Base-Backbone interact. energy: -0.821 local terms energy: -91.898036 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -209.062239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.062239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.527273 (E_RNA) where: Base-Base interactions energy: -138.609 where: short stacking energy: -75.766 Base-Backbone interact. energy: -1.076 local terms energy: -70.842314 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -155.853836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.853836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.721499 (E_RNA) where: Base-Base interactions energy: -78.789 where: short stacking energy: -53.358 Base-Backbone interact. energy: -0.973 local terms energy: -79.959301 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -164.034293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.034293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.160204 (E_RNA) where: Base-Base interactions energy: -93.669 where: short stacking energy: -55.245 Base-Backbone interact. energy: -2.031 local terms energy: -73.459616 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 5.126 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -156.497599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.497599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.252495 (E_RNA) where: Base-Base interactions energy: -92.706 where: short stacking energy: -61.654 Base-Backbone interact. energy: -0.015 local terms energy: -69.531271 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -207.085157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.085157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.350638 (E_RNA) where: Base-Base interactions energy: -126.909 where: short stacking energy: -61.922 Base-Backbone interact. energy: -0.106 local terms energy: -80.335905 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -280.285344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.285344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.334942 (E_RNA) where: Base-Base interactions energy: -180.193 where: short stacking energy: -98.387 Base-Backbone interact. energy: -0.105 local terms energy: -100.037332 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -241.850475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.850475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.624750 (E_RNA) where: Base-Base interactions energy: -157.885 where: short stacking energy: -89.632 Base-Backbone interact. energy: -0.235 local terms energy: -88.504277 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -197.657435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.657435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.030487 (E_RNA) where: Base-Base interactions energy: -116.210 where: short stacking energy: -91.551 Base-Backbone interact. energy: -0.018 local terms energy: -87.803104 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -256.159235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.159235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.163894 (E_RNA) where: Base-Base interactions energy: -153.293 where: short stacking energy: -91.248 Base-Backbone interact. energy: 0.337 local terms energy: -103.207475 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -224.777850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.777850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.137639 (E_RNA) where: Base-Base interactions energy: -144.186 where: short stacking energy: -73.071 Base-Backbone interact. energy: -1.236 local terms energy: -79.716072 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -12.527 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -222.708165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.708165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.092594 (E_RNA) where: Base-Base interactions energy: -130.275 where: short stacking energy: -68.138 Base-Backbone interact. energy: -1.859 local terms energy: -90.958397 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -13.410 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -153.458441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.458441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.062914 (E_RNA) where: Base-Base interactions energy: -83.153 where: short stacking energy: -56.850 Base-Backbone interact. energy: -0.223 local terms energy: -73.686993 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 3.604 (S_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: -217.804113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.804113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.274360 (E_RNA) where: Base-Base interactions energy: -138.275 where: short stacking energy: -82.397 Base-Backbone interact. energy: -0.108 local terms energy: -79.890814 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -3.569 tors. eta vs tors. theta energy: -14.070 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -201.866176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.866176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.886021 (E_RNA) where: Base-Base interactions energy: -131.263 where: short stacking energy: -69.216 Base-Backbone interact. energy: -0.029 local terms energy: -70.593953 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -197.377118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.377118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.702594 (E_RNA) where: Base-Base interactions energy: -124.525 where: short stacking energy: -66.622 Base-Backbone interact. energy: -0.185 local terms energy: -72.993130 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -17.188 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -293.101008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.101008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.152113 (E_RNA) where: Base-Base interactions energy: -203.403 where: short stacking energy: -105.380 Base-Backbone interact. energy: -0.184 local terms energy: -89.565334 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -277.441968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.441968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.492972 (E_RNA) where: Base-Base interactions energy: -173.374 where: short stacking energy: -100.332 Base-Backbone interact. energy: -0.158 local terms energy: -103.961446 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -23.806 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -266.667213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.667213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.807494 (E_RNA) where: Base-Base interactions energy: -169.822 where: short stacking energy: -99.170 Base-Backbone interact. energy: -0.412 local terms energy: -96.572963 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -188.858369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.858369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.264624 (E_RNA) where: Base-Base interactions energy: -107.373 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.811 local terms energy: -89.080842 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -249.633865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.633865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.696470 (E_RNA) where: Base-Base interactions energy: -155.307 where: short stacking energy: -92.505 Base-Backbone interact. energy: -0.011 local terms energy: -94.378916 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -228.196719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.196719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.317704 (E_RNA) where: Base-Base interactions energy: -137.901 where: short stacking energy: -75.843 Base-Backbone interact. energy: -0.098 local terms energy: -90.318475 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -17.621 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -234.698920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.698920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.852850 (E_RNA) where: Base-Base interactions energy: -148.632 where: short stacking energy: -84.136 Base-Backbone interact. energy: -0.994 local terms energy: -85.226982 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -16.800 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -147.208273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.208273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.588432 (E_RNA) where: Base-Base interactions energy: -84.785 where: short stacking energy: -63.180 Base-Backbone interact. energy: -0.425 local terms energy: -67.379092 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -201.715479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.715479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.847263 (E_RNA) where: Base-Base interactions energy: -123.294 where: short stacking energy: -63.312 Base-Backbone interact. energy: -0.695 local terms energy: -77.858559 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -204.334591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.334591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.648667 (E_RNA) where: Base-Base interactions energy: -130.834 where: short stacking energy: -64.242 Base-Backbone interact. energy: -0.156 local terms energy: -73.658145 where: bonds (distance) C4'-P energy: -10.388 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -11.376 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -283.461493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.461493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.510986 (E_RNA) where: Base-Base interactions energy: -173.288 where: short stacking energy: -101.236 Base-Backbone interact. energy: 0.132 local terms energy: -110.354421 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -267.048473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.048473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.082194 (E_RNA) where: Base-Base interactions energy: -167.358 where: short stacking energy: -94.357 Base-Backbone interact. energy: -0.861 local terms energy: -98.863257 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -266.504533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.504533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.732577 (E_RNA) where: Base-Base interactions energy: -169.499 where: short stacking energy: -102.986 Base-Backbone interact. energy: -1.265 local terms energy: -96.968661 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -254.167510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.167510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.368170 (E_RNA) where: Base-Base interactions energy: -155.859 where: short stacking energy: -87.082 Base-Backbone interact. energy: -1.072 local terms energy: -97.437474 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -190.584880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.584880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.519871 (E_RNA) where: Base-Base interactions energy: -110.179 where: short stacking energy: -75.914 Base-Backbone interact. energy: -0.544 local terms energy: -88.796737 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -222.534871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.534871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.588845 (E_RNA) where: Base-Base interactions energy: -138.395 where: short stacking energy: -81.173 Base-Backbone interact. energy: -2.367 local terms energy: -81.826777 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -219.239610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.239610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.246110 (E_RNA) where: Base-Base interactions energy: -139.120 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.103 local terms energy: -80.023286 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -204.071557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.071557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.029548 (E_RNA) where: Base-Base interactions energy: -118.816 where: short stacking energy: -65.037 Base-Backbone interact. energy: -0.095 local terms energy: -86.119142 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -17.039 Dist. restrs. and SS energy: 0.958 (S_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: 5 Temperature: 1.300000 Total energy: -147.583591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.583591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.327696 (E_RNA) where: Base-Base interactions energy: -78.134 where: short stacking energy: -53.173 Base-Backbone interact. energy: -0.398 local terms energy: -77.796423 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. 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: -194.096338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.096338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.674613 (E_RNA) where: Base-Base interactions energy: -112.933 where: short stacking energy: -59.894 Base-Backbone interact. energy: -1.295 local terms energy: -80.446888 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -11.060 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -290.449270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.449270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.454675 (E_RNA) where: Base-Base interactions energy: -184.956 where: short stacking energy: -99.024 Base-Backbone interact. energy: -0.144 local terms energy: -105.355005 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -25.676 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: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -251.356543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.356543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.398019 (E_RNA) where: Base-Base interactions energy: -155.894 where: short stacking energy: -87.468 Base-Backbone interact. energy: -0.083 local terms energy: -95.421891 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -274.529669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.529669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.579680 (E_RNA) where: Base-Base interactions energy: -174.082 where: short stacking energy: -87.626 Base-Backbone interact. energy: -0.218 local terms energy: -100.279696 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -263.209851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.209851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.394299 (E_RNA) where: Base-Base interactions energy: -164.783 where: short stacking energy: -90.930 Base-Backbone interact. energy: -0.124 local terms energy: -98.487144 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -22.984 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -242.344945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.344945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.347185 (E_RNA) where: Base-Base interactions energy: -153.955 where: short stacking energy: -77.296 Base-Backbone interact. energy: 0.087 local terms energy: -88.479780 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -213.187075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.187075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.592114 (E_RNA) where: Base-Base interactions energy: -125.821 where: short stacking energy: -77.559 Base-Backbone interact. energy: 1.818 local terms energy: -92.588919 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -220.121992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.121992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.395970 (E_RNA) where: Base-Base interactions energy: -149.966 where: short stacking energy: -78.487 Base-Backbone interact. energy: 1.085 local terms energy: -71.515316 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -13.945 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -217.464915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.464915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.505992 (E_RNA) where: Base-Base interactions energy: -129.736 where: short stacking energy: -68.473 Base-Backbone interact. energy: -1.388 local terms energy: -86.382065 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -11.882 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: 6 Temperature: 1.300000 Total energy: -223.473622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.473622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.624377 (E_RNA) where: Base-Base interactions energy: -132.778 where: short stacking energy: -72.469 Base-Backbone interact. energy: -0.008 local terms energy: -90.838090 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -20.828 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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -154.874469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.874469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.088245 (E_RNA) where: Base-Base interactions energy: -102.148 where: short stacking energy: -55.470 Base-Backbone interact. energy: -0.314 local terms energy: -53.626146 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -291.512734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.512734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.562135 (E_RNA) where: Base-Base interactions energy: -176.777 where: short stacking energy: -104.362 Base-Backbone interact. energy: -0.093 local terms energy: -114.692357 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -296.135351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.135351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.201358 (E_RNA) where: Base-Base interactions energy: -187.435 where: short stacking energy: -92.109 Base-Backbone interact. energy: -1.151 local terms energy: -107.615539 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -23.789 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: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -265.263918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.263918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.266329 (E_RNA) where: Base-Base interactions energy: -164.242 where: short stacking energy: -95.052 Base-Backbone interact. energy: -0.742 local terms energy: -100.283012 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -23.113 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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.895797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.895797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.903311 (E_RNA) where: Base-Base interactions energy: -174.051 where: short stacking energy: -98.362 Base-Backbone interact. energy: -0.169 local terms energy: -90.682602 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -251.363221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.363221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.574571 (E_RNA) where: Base-Base interactions energy: -163.059 where: short stacking energy: -85.739 Base-Backbone interact. energy: -0.986 local terms energy: -87.529137 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -20.974 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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -235.189879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.189879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.255116 (E_RNA) where: Base-Base interactions energy: -143.626 where: short stacking energy: -80.665 Base-Backbone interact. energy: -0.130 local terms energy: -91.499494 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -212.662677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.662677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.225482 (E_RNA) where: Base-Base interactions energy: -130.803 where: short stacking energy: -80.825 Base-Backbone interact. energy: -0.125 local terms energy: -82.297908 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. 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: -235.098287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.098287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.208304 (E_RNA) where: Base-Base interactions energy: -150.165 where: short stacking energy: -82.428 Base-Backbone interact. energy: -0.297 local terms energy: -84.746194 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -2.826 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -210.943521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.943521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.077607 (E_RNA) where: Base-Base interactions energy: -136.222 where: short stacking energy: -70.829 Base-Backbone interact. energy: -1.100 local terms energy: -73.756460 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -14.947 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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -164.319319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.319319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.522606 (E_RNA) where: Base-Base interactions energy: -95.818 where: short stacking energy: -46.155 Base-Backbone interact. energy: -0.138 local terms energy: -68.566470 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -6.766 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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -291.633748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.633748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.686832 (E_RNA) where: Base-Base interactions energy: -177.071 where: short stacking energy: -94.804 Base-Backbone interact. energy: -0.395 local terms energy: -114.220754 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -266.348667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.348667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.656227 (E_RNA) where: Base-Base interactions energy: -158.004 where: short stacking energy: -99.015 Base-Backbone interact. energy: -0.382 local terms energy: -108.270097 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -27.701 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: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -268.431822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.431822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.500445 (E_RNA) where: Base-Base interactions energy: -173.728 where: short stacking energy: -103.944 Base-Backbone interact. energy: -0.418 local terms energy: -94.354142 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -24.090 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: 8 Temperature: 1.050000 Total energy: -260.582888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.582888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.638302 (E_RNA) where: Base-Base interactions energy: -166.430 where: short stacking energy: -105.286 Base-Backbone interact. energy: -0.192 local terms energy: -94.016880 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -24.897 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -252.559661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.559661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.706664 (E_RNA) where: Base-Base interactions energy: -157.451 where: short stacking energy: -94.913 Base-Backbone interact. energy: -0.356 local terms energy: -94.899195 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -243.180444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.180444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.445672 (E_RNA) where: Base-Base interactions energy: -155.802 where: short stacking energy: -92.269 Base-Backbone interact. energy: 0.673 local terms energy: -88.316883 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -17.599 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: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -244.998150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.998150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.105833 (E_RNA) where: Base-Base interactions energy: -149.830 where: short stacking energy: -90.802 Base-Backbone interact. energy: -0.226 local terms energy: -95.049678 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -24.569 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: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -219.531828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.531828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.593127 (E_RNA) where: Base-Base interactions energy: -141.226 where: short stacking energy: -77.173 Base-Backbone interact. energy: -0.941 local terms energy: -77.425471 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -14.826 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: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -196.388265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.388265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.280608 (E_RNA) where: Base-Base interactions energy: -125.399 where: short stacking energy: -68.822 Base-Backbone interact. energy: -0.256 local terms energy: -71.624901 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -8.156 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -211.780774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.780774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926266 (E_RNA) where: Base-Base interactions energy: -137.230 where: short stacking energy: -71.063 Base-Backbone interact. energy: -1.036 local terms energy: -73.660390 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -13.204 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -290.763542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.763542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.763542 (E_RNA) where: Base-Base interactions energy: -193.959 where: short stacking energy: -92.113 Base-Backbone interact. energy: 0.297 local terms energy: -97.102154 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -289.406963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.406963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.406963 (E_RNA) where: Base-Base interactions energy: -181.176 where: short stacking energy: -113.833 Base-Backbone interact. energy: -0.950 local terms energy: -107.280264 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -262.345035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.345035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.748650 (E_RNA) where: Base-Base interactions energy: -162.013 where: short stacking energy: -98.538 Base-Backbone interact. energy: -1.557 local terms energy: -99.178638 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -21.953 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: 9 Temperature: 1.050000 Total energy: -262.274444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.274444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.482562 (E_RNA) where: Base-Base interactions energy: -152.215 where: short stacking energy: -93.486 Base-Backbone interact. energy: -1.176 local terms energy: -109.091434 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -24.344 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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -247.215041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.215041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.445438 (E_RNA) where: Base-Base interactions energy: -151.726 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.384 local terms energy: -95.335306 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -22.124 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -247.531422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.531422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.612660 (E_RNA) where: Base-Base interactions energy: -158.427 where: short stacking energy: -78.957 Base-Backbone interact. energy: -0.740 local terms energy: -88.445938 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -231.962749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.962749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.970399 (E_RNA) where: Base-Base interactions energy: -145.865 where: short stacking energy: -79.821 Base-Backbone interact. energy: -0.021 local terms energy: -86.083894 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -214.884627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.884627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.136469 (E_RNA) where: Base-Base interactions energy: -143.394 where: short stacking energy: -73.963 Base-Backbone interact. energy: -1.530 local terms energy: -70.212507 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -13.148 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -200.915238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.915238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.177647 (E_RNA) where: Base-Base interactions energy: -129.051 where: short stacking energy: -61.204 Base-Backbone interact. energy: -0.481 local terms energy: -71.645736 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -13.750 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -187.500035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.500035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.158994 (E_RNA) where: Base-Base interactions energy: -102.268 where: short stacking energy: -56.021 Base-Backbone interact. energy: -1.168 local terms energy: -84.722560 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -8.580 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: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -296.816719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.816719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.881905 (E_RNA) where: Base-Base interactions energy: -184.578 where: short stacking energy: -110.720 Base-Backbone interact. energy: -0.291 local terms energy: -112.012765 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -29.274 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -289.250159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.250159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.254179 (E_RNA) where: Base-Base interactions energy: -184.621 where: short stacking energy: -95.919 Base-Backbone interact. energy: -0.852 local terms energy: -103.780463 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -261.410829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.410829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.414146 (E_RNA) where: Base-Base interactions energy: -161.648 where: short stacking energy: -96.220 Base-Backbone interact. energy: -3.451 local terms energy: -96.314971 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -258.622481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.622481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.899209 (E_RNA) where: Base-Base interactions energy: -166.720 where: short stacking energy: -94.724 Base-Backbone interact. energy: -0.342 local terms energy: -91.836479 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -22.326 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: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -268.736669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.736669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.812181 (E_RNA) where: Base-Base interactions energy: -166.714 where: short stacking energy: -85.879 Base-Backbone interact. energy: -1.508 local terms energy: -100.590172 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -24.386 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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -233.706018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.706018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.743099 (E_RNA) where: Base-Base interactions energy: -143.321 where: short stacking energy: -84.330 Base-Backbone interact. energy: -0.103 local terms energy: -90.318899 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -17.915 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: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -254.169678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.169678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.315057 (E_RNA) where: Base-Base interactions energy: -162.976 where: short stacking energy: -90.261 Base-Backbone interact. energy: 0.396 local terms energy: -91.734829 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -21.019 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -211.898035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.898035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.023900 (E_RNA) where: Base-Base interactions energy: -131.130 where: short stacking energy: -72.510 Base-Backbone interact. energy: -0.087 local terms energy: -80.806443 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -200.917622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.917622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.144392 (E_RNA) where: Base-Base interactions energy: -124.052 where: short stacking energy: -69.432 Base-Backbone interact. energy: -0.427 local terms energy: -76.666063 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -196.205299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.205299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.257088 (E_RNA) where: Base-Base interactions energy: -120.324 where: short stacking energy: -59.984 Base-Backbone interact. energy: -1.271 local terms energy: -74.661584 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -16.564 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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -289.019152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.019152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.040600 (E_RNA) where: Base-Base interactions energy: -181.726 where: short stacking energy: -115.065 Base-Backbone interact. energy: -0.125 local terms energy: -107.189283 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -27.568 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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -290.711087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.711087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.901139 (E_RNA) where: Base-Base interactions energy: -183.998 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.339 local terms energy: -106.564238 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -22.818 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: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -262.929386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.929386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.977923 (E_RNA) where: Base-Base interactions energy: -168.107 where: short stacking energy: -101.338 Base-Backbone interact. energy: -0.911 local terms energy: -93.960842 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -267.438412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.438412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.643350 (E_RNA) where: Base-Base interactions energy: -173.326 where: short stacking energy: -99.816 Base-Backbone interact. energy: -0.322 local terms energy: -93.995256 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -248.393261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.393261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.491938 (E_RNA) where: Base-Base interactions energy: -158.359 where: short stacking energy: -83.887 Base-Backbone interact. energy: -2.838 local terms energy: -87.294260 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -258.319096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.319096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.593967 (E_RNA) where: Base-Base interactions energy: -172.409 where: short stacking energy: -93.921 Base-Backbone interact. energy: -0.048 local terms energy: -86.136767 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -226.189895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.189895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.309184 (E_RNA) where: Base-Base interactions energy: -150.259 where: short stacking energy: -86.003 Base-Backbone interact. energy: -0.013 local terms energy: -76.037389 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -20.567 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: 11 Temperature: 1.250000 Total energy: -217.341518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.341518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.347201 (E_RNA) where: Base-Base interactions energy: -139.002 where: short stacking energy: -76.072 Base-Backbone interact. energy: -0.867 local terms energy: -77.477998 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -13.467 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: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -231.853397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.853397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.078397 (E_RNA) where: Base-Base interactions energy: -146.777 where: short stacking energy: -80.523 Base-Backbone interact. energy: 0.136 local terms energy: -85.437210 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -17.446 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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -194.228062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.228062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.495231 (E_RNA) where: Base-Base interactions energy: -129.293 where: short stacking energy: -65.714 Base-Backbone interact. energy: 1.104 local terms energy: -66.306346 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -288.230969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.230969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.636611 (E_RNA) where: Base-Base interactions energy: -179.414 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.000 local terms energy: -109.222330 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -29.319 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -283.895729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.895729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.781076 (E_RNA) where: Base-Base interactions energy: -179.227 where: short stacking energy: -101.773 Base-Backbone interact. energy: -1.892 local terms energy: -103.662435 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.885 (S_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: 12 Temperature: 1.000000 Total energy: -268.251204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.251204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.336801 (E_RNA) where: Base-Base interactions energy: -166.325 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.993 local terms energy: -101.019305 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -263.772707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.772707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.774726 (E_RNA) where: Base-Base interactions energy: -172.312 where: short stacking energy: -110.114 Base-Backbone interact. energy: -0.004 local terms energy: -91.458357 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -253.612442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.612442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.612442 (E_RNA) where: Base-Base interactions energy: -159.518 where: short stacking energy: -89.256 Base-Backbone interact. energy: -0.378 local terms energy: -93.716406 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -224.918253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.918253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.636858 (E_RNA) where: Base-Base interactions energy: -139.768 where: short stacking energy: -71.555 Base-Backbone interact. energy: -0.639 local terms energy: -86.229334 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -223.141330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.141330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.182530 (E_RNA) where: Base-Base interactions energy: -135.507 where: short stacking energy: -78.545 Base-Backbone interact. energy: -0.079 local terms energy: -87.596613 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -219.662162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.662162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.662162 (E_RNA) where: Base-Base interactions energy: -135.386 where: short stacking energy: -77.236 Base-Backbone interact. energy: -0.745 local terms energy: -83.530350 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -218.986952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.986952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.017658 (E_RNA) where: Base-Base interactions energy: -131.948 where: short stacking energy: -63.611 Base-Backbone interact. energy: -0.507 local terms energy: -86.563170 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -10.819 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -175.021943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.021943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.840280 (E_RNA) where: Base-Base interactions energy: -109.767 where: short stacking energy: -60.927 Base-Backbone interact. energy: -0.191 local terms energy: -67.881903 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -293.485624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.485624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.585493 (E_RNA) where: Base-Base interactions energy: -185.077 where: short stacking energy: -115.227 Base-Backbone interact. energy: -1.032 local terms energy: -107.476097 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -283.400318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.400318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.549847 (E_RNA) where: Base-Base interactions energy: -176.366 where: short stacking energy: -83.466 Base-Backbone interact. energy: -1.222 local terms energy: -105.961507 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -24.683 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -262.704268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.704268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.725941 (E_RNA) where: Base-Base interactions energy: -176.444 where: short stacking energy: -85.056 Base-Backbone interact. energy: -0.319 local terms energy: -85.962643 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -15.839 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -261.749970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.749970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.868681 (E_RNA) where: Base-Base interactions energy: -164.742 where: short stacking energy: -89.995 Base-Backbone interact. energy: -0.098 local terms energy: -97.029539 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -22.799 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: 13 Temperature: 1.100000 Total energy: -250.424496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.424496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.166951 (E_RNA) where: Base-Base interactions energy: -153.725 where: short stacking energy: -88.186 Base-Backbone interact. energy: -1.182 local terms energy: -96.260483 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -234.631031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.631031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.765820 (E_RNA) where: Base-Base interactions energy: -153.954 where: short stacking energy: -79.625 Base-Backbone interact. energy: -0.223 local terms energy: -80.589418 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -14.305 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: 13 Temperature: 1.200000 Total energy: -227.027919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.027919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.265902 (E_RNA) where: Base-Base interactions energy: -142.974 where: short stacking energy: -75.348 Base-Backbone interact. energy: 0.277 local terms energy: -84.569607 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -12.079 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: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -223.339127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.339127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.707013 (E_RNA) where: Base-Base interactions energy: -140.012 where: short stacking energy: -77.951 Base-Backbone interact. energy: -0.060 local terms energy: -83.634705 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -12.114 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -18.441 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: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -208.791191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.791191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.983487 (E_RNA) where: Base-Base interactions energy: -129.975 where: short stacking energy: -83.467 Base-Backbone interact. energy: -0.086 local terms energy: -79.922629 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -158.845340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.845340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.289536 (E_RNA) where: Base-Base interactions energy: -94.364 where: short stacking energy: -45.369 Base-Backbone interact. energy: -0.512 local terms energy: -64.413635 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -305.011904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.011904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.017574 (E_RNA) where: Base-Base interactions energy: -196.239 where: short stacking energy: -110.863 Base-Backbone interact. energy: 0.561 local terms energy: -109.338928 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -28.786 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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -279.435289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.435289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.511395 (E_RNA) where: Base-Base interactions energy: -174.605 where: short stacking energy: -106.360 Base-Backbone interact. energy: -0.209 local terms energy: -104.697482 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -255.316182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.316182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.693128 (E_RNA) where: Base-Base interactions energy: -160.111 where: short stacking energy: -86.557 Base-Backbone interact. energy: -0.114 local terms energy: -95.467988 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -19.031 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -239.645161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.645161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.788846 (E_RNA) where: Base-Base interactions energy: -139.860 where: short stacking energy: -82.255 Base-Backbone interact. energy: -0.109 local terms energy: -99.819716 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -245.989902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.989902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.126975 (E_RNA) where: Base-Base interactions energy: -146.037 where: short stacking energy: -86.572 Base-Backbone interact. energy: -1.695 local terms energy: -98.395053 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -19.746 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: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -222.520202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.520202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.712190 (E_RNA) where: Base-Base interactions energy: -136.409 where: short stacking energy: -73.786 Base-Backbone interact. energy: -0.040 local terms energy: -86.263381 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -13.843 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: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -243.148812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.148812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.363654 (E_RNA) where: Base-Base interactions energy: -150.114 where: short stacking energy: -89.418 Base-Backbone interact. energy: 0.188 local terms energy: -93.437567 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -21.287 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: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -191.735773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.735773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.064181 (E_RNA) where: Base-Base interactions energy: -116.216 where: short stacking energy: -59.942 Base-Backbone interact. energy: -1.635 local terms energy: -75.212972 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -210.423195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.423195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.598108 (E_RNA) where: Base-Base interactions energy: -126.091 where: short stacking energy: -63.386 Base-Backbone interact. energy: -0.464 local terms energy: -84.043220 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -164.652087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.652087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.177339 (E_RNA) where: Base-Base interactions energy: -96.748 where: short stacking energy: -62.716 Base-Backbone interact. energy: -1.038 local terms energy: -70.391058 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -309.947712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.947712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.105120 (E_RNA) where: Base-Base interactions energy: -194.584 where: short stacking energy: -110.107 Base-Backbone interact. energy: -0.424 local terms energy: -115.096972 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -278.784622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.784622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.940202 (E_RNA) where: Base-Base interactions energy: -165.881 where: short stacking energy: -98.882 Base-Backbone interact. energy: -0.001 local terms energy: -113.058730 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -27.724 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -273.247778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.247778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.261696 (E_RNA) where: Base-Base interactions energy: -172.892 where: short stacking energy: -107.819 Base-Backbone interact. energy: -0.219 local terms energy: -100.150839 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -261.602264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.602264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.626835 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -95.767 Base-Backbone interact. energy: -0.125 local terms energy: -99.443293 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -25.193 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: 15 Temperature: 1.100000 Total energy: -244.002880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.002880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.392773 (E_RNA) where: Base-Base interactions energy: -152.817 where: short stacking energy: -87.254 Base-Backbone interact. energy: -0.147 local terms energy: -91.428191 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -18.105 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: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -236.376512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.376512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.406161 (E_RNA) where: Base-Base interactions energy: -143.619 where: short stacking energy: -85.277 Base-Backbone interact. energy: -0.253 local terms energy: -92.533429 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -236.463984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.463984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.559632 (E_RNA) where: Base-Base interactions energy: -152.786 where: short stacking energy: -83.405 Base-Backbone interact. energy: -0.082 local terms energy: -83.691049 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -209.876716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.876716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.024237 (E_RNA) where: Base-Base interactions energy: -126.805 where: short stacking energy: -63.853 Base-Backbone interact. energy: -0.097 local terms energy: -83.121971 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -12.085 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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -214.318161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.318161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.595719 (E_RNA) where: Base-Base interactions energy: -143.835 where: short stacking energy: -62.068 Base-Backbone interact. energy: -0.274 local terms energy: -70.486744 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -150.750266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.750266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.278405 (E_RNA) where: Base-Base interactions energy: -79.563 where: short stacking energy: -38.830 Base-Backbone interact. energy: -0.424 local terms energy: -74.291521 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -316.678770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.678770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.694571 (E_RNA) where: Base-Base interactions energy: -201.135 where: short stacking energy: -109.541 Base-Backbone interact. energy: -1.064 local terms energy: -114.494680 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -278.221573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.221573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.305860 (E_RNA) where: Base-Base interactions energy: -165.964 where: short stacking energy: -96.430 Base-Backbone interact. energy: -0.248 local terms energy: -112.093784 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -269.551743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.551743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.636911 (E_RNA) where: Base-Base interactions energy: -161.665 where: short stacking energy: -95.961 Base-Backbone interact. energy: -0.646 local terms energy: -107.326047 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -22.202 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -254.021576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.021576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.110034 (E_RNA) where: Base-Base interactions energy: -156.869 where: short stacking energy: -93.774 Base-Backbone interact. energy: 0.736 local terms energy: -97.976951 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -20.330 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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -244.589921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.589921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.709310 (E_RNA) where: Base-Base interactions energy: -147.662 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.410 local terms energy: -96.636884 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -240.185075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.185075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.632983 (E_RNA) where: Base-Base interactions energy: -149.330 where: short stacking energy: -95.987 Base-Backbone interact. energy: -0.241 local terms energy: -91.061205 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -25.916 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: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -243.475068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.475068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.509833 (E_RNA) where: Base-Base interactions energy: -146.422 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.462 local terms energy: -96.625095 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -209.004914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.004914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.004914 (E_RNA) where: Base-Base interactions energy: -132.220 where: short stacking energy: -60.871 Base-Backbone interact. energy: -0.302 local terms energy: -76.482962 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -212.397345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.397345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.718085 (E_RNA) where: Base-Base interactions energy: -126.115 where: short stacking energy: -71.698 Base-Backbone interact. energy: -0.440 local terms energy: -86.162825 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -19.600 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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -168.939419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.939419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.225631 (E_RNA) where: Base-Base interactions energy: -94.476 where: short stacking energy: -48.558 Base-Backbone interact. energy: -1.129 local terms energy: -76.620387 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -306.956646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.956646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.957085 (E_RNA) where: Base-Base interactions energy: -198.277 where: short stacking energy: -110.568 Base-Backbone interact. energy: -0.225 local terms energy: -108.455743 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -26.127 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: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -267.901088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.901088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.000541 (E_RNA) where: Base-Base interactions energy: -163.099 where: short stacking energy: -100.571 Base-Backbone interact. energy: -0.098 local terms energy: -104.803602 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -253.974049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.974049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.188957 (E_RNA) where: Base-Base interactions energy: -155.777 where: short stacking energy: -87.192 Base-Backbone interact. energy: -0.052 local terms energy: -98.359442 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -18.198 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: 17 Temperature: 1.050000 Total energy: -249.278116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.278116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.278116 (E_RNA) where: Base-Base interactions energy: -153.034 where: short stacking energy: -97.341 Base-Backbone interact. energy: -0.653 local terms energy: -95.590755 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -258.497547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.497547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.608415 (E_RNA) where: Base-Base interactions energy: -165.800 where: short stacking energy: -105.310 Base-Backbone interact. energy: 0.481 local terms energy: -93.288980 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -23.580 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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -233.546058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.546058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.546190 (E_RNA) where: Base-Base interactions energy: -141.872 where: short stacking energy: -74.139 Base-Backbone interact. energy: -0.077 local terms energy: -91.596707 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -219.577174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.577174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.623137 (E_RNA) where: Base-Base interactions energy: -129.378 where: short stacking energy: -73.505 Base-Backbone interact. energy: -0.281 local terms energy: -89.964434 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -14.297 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: 17 Temperature: 1.250000 Total energy: -234.506594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.506594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.598654 (E_RNA) where: Base-Base interactions energy: -149.797 where: short stacking energy: -89.488 Base-Backbone interact. energy: -0.152 local terms energy: -84.649670 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -223.035347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.035347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.083855 (E_RNA) where: Base-Base interactions energy: -139.644 where: short stacking energy: -81.857 Base-Backbone interact. energy: -0.199 local terms energy: -83.239970 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -20.463 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: 17 Temperature: 1.350000 Total energy: -184.393000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.393000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.478041 (E_RNA) where: Base-Base interactions energy: -117.041 where: short stacking energy: -53.975 Base-Backbone interact. energy: -0.654 local terms energy: -66.783121 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -8.134 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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -300.688438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.688438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.737736 (E_RNA) where: Base-Base interactions energy: -196.417 where: short stacking energy: -109.186 Base-Backbone interact. energy: -0.882 local terms energy: -103.437958 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -277.423305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.423305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.590561 (E_RNA) where: Base-Base interactions energy: -170.357 where: short stacking energy: -98.104 Base-Backbone interact. energy: -0.318 local terms energy: -106.915539 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -24.903 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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -258.306892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.306892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.391359 (E_RNA) where: Base-Base interactions energy: -166.029 where: short stacking energy: -92.626 Base-Backbone interact. energy: -0.295 local terms energy: -92.067669 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -22.014 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: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -267.545558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.545558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.751997 (E_RNA) where: Base-Base interactions energy: -170.511 where: short stacking energy: -92.826 Base-Backbone interact. energy: -0.221 local terms energy: -97.020751 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -242.163151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.163151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.173938 (E_RNA) where: Base-Base interactions energy: -156.347 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.110 local terms energy: -85.717296 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -13.343 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -228.365019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.365019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.417557 (E_RNA) where: Base-Base interactions energy: -147.373 where: short stacking energy: -83.988 Base-Backbone interact. energy: -0.140 local terms energy: -80.904573 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -12.633 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: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -228.404957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.404957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.518495 (E_RNA) where: Base-Base interactions energy: -144.525 where: short stacking energy: -80.867 Base-Backbone interact. energy: -0.099 local terms energy: -83.894412 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -221.173431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.173431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.457417 (E_RNA) where: Base-Base interactions energy: -139.163 where: short stacking energy: -77.516 Base-Backbone interact. energy: -0.336 local terms energy: -81.958521 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -15.697 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: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -227.303903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.303903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.753612 (E_RNA) where: Base-Base interactions energy: -135.922 where: short stacking energy: -76.616 Base-Backbone interact. energy: -0.024 local terms energy: -91.807389 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -182.054505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.054505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.077267 (E_RNA) where: Base-Base interactions energy: -108.715 where: short stacking energy: -62.859 Base-Backbone interact. energy: -0.570 local terms energy: -77.792347 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 5.023 (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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -294.820340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.820340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.828852 (E_RNA) where: Base-Base interactions energy: -189.571 where: short stacking energy: -100.108 Base-Backbone interact. energy: -0.505 local terms energy: -104.752539 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -273.507718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.507718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.828749 (E_RNA) where: Base-Base interactions energy: -169.422 where: short stacking energy: -103.943 Base-Backbone interact. energy: -0.301 local terms energy: -104.105708 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -25.645 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -262.629519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.629519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.629519 (E_RNA) where: Base-Base interactions energy: -168.111 where: short stacking energy: -100.288 Base-Backbone interact. energy: -0.160 local terms energy: -94.357882 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -269.383117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.383117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.580087 (E_RNA) where: Base-Base interactions energy: -165.887 where: short stacking energy: -101.370 Base-Backbone interact. energy: -0.021 local terms energy: -103.672228 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -27.122 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: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -252.418766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.418766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.522709 (E_RNA) where: Base-Base interactions energy: -163.664 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.537 local terms energy: -88.321396 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -22.120 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: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -249.502277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.502277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.773298 (E_RNA) where: Base-Base interactions energy: -161.603 where: short stacking energy: -102.676 Base-Backbone interact. energy: 0.055 local terms energy: -88.225810 where: bonds (distance) C4'-P energy: -8.595 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -28.026 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: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -206.709647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.709647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.862054 (E_RNA) where: Base-Base interactions energy: -133.892 where: short stacking energy: -69.467 Base-Backbone interact. energy: -0.440 local terms energy: -72.530025 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -11.756 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: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -215.959685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.959685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.568436 (E_RNA) where: Base-Base interactions energy: -142.014 where: short stacking energy: -92.100 Base-Backbone interact. energy: 0.159 local terms energy: -75.713698 where: bonds (distance) C4'-P energy: -8.641 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -202.191677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.191677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.340008 (E_RNA) where: Base-Base interactions energy: -117.009 where: short stacking energy: -61.614 Base-Backbone interact. energy: -1.187 local terms energy: -84.144785 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -15.088 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -208.393605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.393605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.722303 (E_RNA) where: Base-Base interactions energy: -121.533 where: short stacking energy: -64.128 Base-Backbone interact. energy: -0.744 local terms energy: -86.445569 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -14.632 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: 20 Temperature: 0.900000 Total energy: -304.734488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.734488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.943643 (E_RNA) where: Base-Base interactions energy: -200.014 where: short stacking energy: -111.243 Base-Backbone interact. energy: -0.163 local terms energy: -104.767183 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -268.489866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.489866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.581507 (E_RNA) where: Base-Base interactions energy: -160.826 where: short stacking energy: -95.618 Base-Backbone interact. energy: -0.002 local terms energy: -107.753033 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -260.550391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.550391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.929043 (E_RNA) where: Base-Base interactions energy: -164.199 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.347 local terms energy: -96.383014 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -24.780 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -262.886304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.886304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.911497 (E_RNA) where: Base-Base interactions energy: -161.868 where: short stacking energy: -97.819 Base-Backbone interact. energy: -2.981 local terms energy: -98.063338 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -241.808314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.808314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.867397 (E_RNA) where: Base-Base interactions energy: -138.034 where: short stacking energy: -78.566 Base-Backbone interact. energy: -1.222 local terms energy: -102.611414 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -22.391 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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -247.390300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.390300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.390300 (E_RNA) where: Base-Base interactions energy: -159.634 where: short stacking energy: -85.062 Base-Backbone interact. energy: -0.158 local terms energy: -87.598481 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -21.750 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: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -217.550885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.550885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.788930 (E_RNA) where: Base-Base interactions energy: -142.053 where: short stacking energy: -77.442 Base-Backbone interact. energy: -0.034 local terms energy: -75.701453 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -9.861 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -17.746 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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -215.871629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.871629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.034309 (E_RNA) where: Base-Base interactions energy: -132.725 where: short stacking energy: -68.916 Base-Backbone interact. energy: -0.771 local terms energy: -86.538161 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 4.163 (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: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -202.551899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.551899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.736895 (E_RNA) where: Base-Base interactions energy: -122.649 where: short stacking energy: -71.501 Base-Backbone interact. energy: -0.238 local terms energy: -79.850683 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -15.945 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: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -194.389610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.389610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.564980 (E_RNA) where: Base-Base interactions energy: -121.226 where: short stacking energy: -65.102 Base-Backbone interact. energy: -0.780 local terms energy: -72.559208 where: bonds (distance) C4'-P energy: -8.159 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -13.076 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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -295.154807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.154807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.167502 (E_RNA) where: Base-Base interactions energy: -190.265 where: short stacking energy: -104.270 Base-Backbone interact. energy: -0.106 local terms energy: -104.796455 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -259.631914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.631914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.669628 (E_RNA) where: Base-Base interactions energy: -164.193 where: short stacking energy: -91.335 Base-Backbone interact. energy: -0.393 local terms energy: -95.083938 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -271.140927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.140927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.175665 (E_RNA) where: Base-Base interactions energy: -163.796 where: short stacking energy: -99.580 Base-Backbone interact. energy: 0.128 local terms energy: -107.507490 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -249.060009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.060009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.075922 (E_RNA) where: Base-Base interactions energy: -153.770 where: short stacking energy: -87.731 Base-Backbone interact. energy: 2.319 local terms energy: -97.625127 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -22.684 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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -261.486711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.486711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.715330 (E_RNA) where: Base-Base interactions energy: -162.511 where: short stacking energy: -83.887 Base-Backbone interact. energy: -0.031 local terms energy: -99.172861 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -19.642 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: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -236.695761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.695761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.711128 (E_RNA) where: Base-Base interactions energy: -143.478 where: short stacking energy: -86.332 Base-Backbone interact. energy: -0.407 local terms energy: -92.826584 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -23.503 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: 21 Temperature: 1.200000 Total energy: -232.410409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.410409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.515568 (E_RNA) where: Base-Base interactions energy: -150.531 where: short stacking energy: -78.410 Base-Backbone interact. energy: -0.556 local terms energy: -81.427624 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -229.995045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.995045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.159144 (E_RNA) where: Base-Base interactions energy: -142.607 where: short stacking energy: -84.046 Base-Backbone interact. energy: -0.329 local terms energy: -87.222841 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -207.377460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.377460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.513825 (E_RNA) where: Base-Base interactions energy: -122.452 where: short stacking energy: -68.070 Base-Backbone interact. energy: -1.399 local terms energy: -83.662901 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -17.321 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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -176.451117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.451117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.185195 (E_RNA) where: Base-Base interactions energy: -104.923 where: short stacking energy: -52.337 Base-Backbone interact. energy: -0.943 local terms energy: -74.319261 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -299.508108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.508108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.563679 (E_RNA) where: Base-Base interactions energy: -196.020 where: short stacking energy: -103.622 Base-Backbone interact. energy: 0.173 local terms energy: -103.716647 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -279.990735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.990735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.990735 (E_RNA) where: Base-Base interactions energy: -173.311 where: short stacking energy: -106.709 Base-Backbone interact. energy: -0.788 local terms energy: -105.892250 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -29.010 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: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -258.068789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.068789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.334847 (E_RNA) where: Base-Base interactions energy: -160.367 where: short stacking energy: -97.264 Base-Backbone interact. energy: -0.403 local terms energy: -97.565387 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -24.799 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: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -268.529807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.529807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.595943 (E_RNA) where: Base-Base interactions energy: -178.312 where: short stacking energy: -99.745 Base-Backbone interact. energy: 0.348 local terms energy: -90.632025 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -250.580457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.580457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.153909 (E_RNA) where: Base-Base interactions energy: -162.549 where: short stacking energy: -100.763 Base-Backbone interact. energy: -0.048 local terms energy: -88.557628 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -22.575 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: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -231.728916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.728916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.829757 (E_RNA) where: Base-Base interactions energy: -140.499 where: short stacking energy: -72.621 Base-Backbone interact. energy: -0.170 local terms energy: -91.161352 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -14.371 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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -249.237340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.237340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.293778 (E_RNA) where: Base-Base interactions energy: -152.858 where: short stacking energy: -87.894 Base-Backbone interact. energy: -0.180 local terms energy: -96.256024 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -23.811 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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -212.659791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.659791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.000957 (E_RNA) where: Base-Base interactions energy: -141.837 where: short stacking energy: -75.372 Base-Backbone interact. energy: 1.874 local terms energy: -73.038193 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -15.513 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: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -210.299640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.299640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.341851 (E_RNA) where: Base-Base interactions energy: -128.885 where: short stacking energy: -68.008 Base-Backbone interact. energy: 2.619 local terms energy: -84.076553 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -14.090 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: 22 Temperature: 1.350000 Total energy: -187.628790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.628790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.507344 (E_RNA) where: Base-Base interactions energy: -115.896 where: short stacking energy: -66.191 Base-Backbone interact. energy: -0.540 local terms energy: -75.071168 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -292.197524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.197524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.235631 (E_RNA) where: Base-Base interactions energy: -188.473 where: short stacking energy: -99.861 Base-Backbone interact. energy: -0.141 local terms energy: -103.621370 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -24.847 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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -272.748127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.748127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.849772 (E_RNA) where: Base-Base interactions energy: -170.756 where: short stacking energy: -102.306 Base-Backbone interact. energy: -0.685 local terms energy: -101.409539 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -266.733249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.733249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.999874 (E_RNA) where: Base-Base interactions energy: -159.876 where: short stacking energy: -99.253 Base-Backbone interact. energy: -1.895 local terms energy: -105.229358 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -31.239 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: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -262.967198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.967198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.168938 (E_RNA) where: Base-Base interactions energy: -157.787 where: short stacking energy: -90.806 Base-Backbone interact. energy: -0.718 local terms energy: -104.664666 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -27.450 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: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -251.983677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.983677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.996236 (E_RNA) where: Base-Base interactions energy: -162.455 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.140 local terms energy: -89.401817 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -21.605 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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -230.824595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.824595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.904197 (E_RNA) where: Base-Base interactions energy: -146.769 where: short stacking energy: -79.045 Base-Backbone interact. energy: -0.209 local terms energy: -83.925899 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -19.579 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: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -212.917449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.917449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.879842 (E_RNA) where: Base-Base interactions energy: -138.666 where: short stacking energy: -69.084 Base-Backbone interact. energy: 1.272 local terms energy: -78.486149 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -221.888105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.888105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.142845 (E_RNA) where: Base-Base interactions energy: -138.607 where: short stacking energy: -80.812 Base-Backbone interact. energy: -0.074 local terms energy: -83.462062 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -22.245 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: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -218.571055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.571055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.768958 (E_RNA) where: Base-Base interactions energy: -139.245 where: short stacking energy: -66.049 Base-Backbone interact. energy: -1.577 local terms energy: -77.946660 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -178.740196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.740196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.010759 (E_RNA) where: Base-Base interactions energy: -107.918 where: short stacking energy: -61.050 Base-Backbone interact. energy: -0.521 local terms energy: -70.571181 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -8.354 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: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -287.698951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.698951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.728938 (E_RNA) where: Base-Base interactions energy: -179.258 where: short stacking energy: -109.630 Base-Backbone interact. energy: 0.515 local terms energy: -108.985771 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -30.780 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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -287.844973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.844973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.095906 (E_RNA) where: Base-Base interactions energy: -191.606 where: short stacking energy: -102.606 Base-Backbone interact. energy: -0.735 local terms energy: -95.754827 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -20.779 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: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -248.334155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.334155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.448245 (E_RNA) where: Base-Base interactions energy: -151.604 where: short stacking energy: -86.832 Base-Backbone interact. energy: -0.630 local terms energy: -96.213579 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -19.445 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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -256.847802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.847802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.854677 (E_RNA) where: Base-Base interactions energy: -155.583 where: short stacking energy: -86.790 Base-Backbone interact. energy: -0.570 local terms energy: -100.701501 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -262.490143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.490143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.754274 (E_RNA) where: Base-Base interactions energy: -173.574 where: short stacking energy: -91.399 Base-Backbone interact. energy: -1.060 local terms energy: -88.120769 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -247.595244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.595244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.934960 (E_RNA) where: Base-Base interactions energy: -157.904 where: short stacking energy: -93.524 Base-Backbone interact. energy: -0.616 local terms energy: -89.415739 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -21.210 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: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -206.549708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.549708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.907155 (E_RNA) where: Base-Base interactions energy: -127.537 where: short stacking energy: -74.370 Base-Backbone interact. energy: -0.208 local terms energy: -79.162113 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -15.180 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: 24 Temperature: 1.250000 Total energy: -216.525354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.525354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.955343 (E_RNA) where: Base-Base interactions energy: -130.548 where: short stacking energy: -69.543 Base-Backbone interact. energy: -1.077 local terms energy: -85.331104 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -182.162617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.162617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.116141 (E_RNA) where: Base-Base interactions energy: -109.811 where: short stacking energy: -66.925 Base-Backbone interact. energy: -0.252 local terms energy: -74.053820 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -200.208663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.208663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.254205 (E_RNA) where: Base-Base interactions energy: -119.552 where: short stacking energy: -67.097 Base-Backbone interact. energy: -0.410 local terms energy: -81.292678 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -297.260265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.260265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.262767 (E_RNA) where: Base-Base interactions energy: -185.049 where: short stacking energy: -108.075 Base-Backbone interact. energy: -0.203 local terms energy: -112.010558 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -291.966979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.966979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.999609 (E_RNA) where: Base-Base interactions energy: -194.044 where: short stacking energy: -95.124 Base-Backbone interact. energy: -1.045 local terms energy: -96.910450 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -262.770266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.770266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.863923 (E_RNA) where: Base-Base interactions energy: -172.609 where: short stacking energy: -95.415 Base-Backbone interact. energy: -0.211 local terms energy: -90.043844 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -19.635 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: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -259.574780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.574780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.610224 (E_RNA) where: Base-Base interactions energy: -160.173 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.364 local terms energy: -99.072512 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -23.212 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -245.367955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.367955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.415209 (E_RNA) where: Base-Base interactions energy: -146.177 where: short stacking energy: -81.848 Base-Backbone interact. energy: -0.058 local terms energy: -99.180579 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -13.729 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -248.967411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.967411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.106357 (E_RNA) where: Base-Base interactions energy: -159.513 where: short stacking energy: -96.448 Base-Backbone interact. energy: -0.032 local terms energy: -89.561836 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -231.973740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.973740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.982563 (E_RNA) where: Base-Base interactions energy: -138.899 where: short stacking energy: -75.202 Base-Backbone interact. energy: 0.518 local terms energy: -93.601421 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -23.008 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: 25 Temperature: 1.250000 Total energy: -235.577361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.577361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.745276 (E_RNA) where: Base-Base interactions energy: -155.932 where: short stacking energy: -88.306 Base-Backbone interact. energy: -0.163 local terms energy: -79.650404 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -19.704 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: 25 Temperature: 1.300000 Total energy: -193.830819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.830819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.841506 (E_RNA) where: Base-Base interactions energy: -114.130 where: short stacking energy: -64.623 Base-Backbone interact. energy: -0.156 local terms energy: -79.555602 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -12.421 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -176.012340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.012340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.196821 (E_RNA) where: Base-Base interactions energy: -96.531 where: short stacking energy: -51.856 Base-Backbone interact. energy: 0.045 local terms energy: -83.710222 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: 4.184 (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: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -284.097265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.097265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.371386 (E_RNA) where: Base-Base interactions energy: -176.052 where: short stacking energy: -98.249 Base-Backbone interact. energy: -0.274 local terms energy: -108.045231 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -26.310 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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -286.179160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.179160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.386059 (E_RNA) where: Base-Base interactions energy: -177.469 where: short stacking energy: -100.237 Base-Backbone interact. energy: -0.492 local terms energy: -108.424613 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -24.557 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: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -270.191280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.191280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.375112 (E_RNA) where: Base-Base interactions energy: -174.303 where: short stacking energy: -88.917 Base-Backbone interact. energy: -1.122 local terms energy: -94.950606 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -20.700 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: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -258.448747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.448747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.585556 (E_RNA) where: Base-Base interactions energy: -161.741 where: short stacking energy: -96.856 Base-Backbone interact. energy: -1.047 local terms energy: -95.797624 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -21.119 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: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -221.647880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.647880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.008831 (E_RNA) where: Base-Base interactions energy: -145.437 where: short stacking energy: -86.094 Base-Backbone interact. energy: -0.221 local terms energy: -76.350445 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -220.878409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.878409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.289669 (E_RNA) where: Base-Base interactions energy: -140.971 where: short stacking energy: -80.804 Base-Backbone interact. energy: -0.205 local terms energy: -80.113449 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -14.475 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: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -237.854669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.854669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.169137 (E_RNA) where: Base-Base interactions energy: -145.016 where: short stacking energy: -85.927 Base-Backbone interact. energy: -1.147 local terms energy: -92.005714 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -21.936 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -218.519346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.519346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.859124 (E_RNA) where: Base-Base interactions energy: -132.863 where: short stacking energy: -73.535 Base-Backbone interact. energy: -0.162 local terms energy: -85.834515 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -14.642 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: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -207.531156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.531156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.860764 (E_RNA) where: Base-Base interactions energy: -135.408 where: short stacking energy: -76.421 Base-Backbone interact. energy: -0.794 local terms energy: -71.658146 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -16.060 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: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -175.815857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.815857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.366509 (E_RNA) where: Base-Base interactions energy: -102.470 where: short stacking energy: -60.506 Base-Backbone interact. energy: -0.019 local terms energy: -73.877734 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -10.127 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: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -290.145484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.145484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.223380 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -97.762 Base-Backbone interact. energy: 1.022 local terms energy: -106.993682 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -25.773 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -285.377360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.377360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.384947 (E_RNA) where: Base-Base interactions energy: -175.692 where: short stacking energy: -109.518 Base-Backbone interact. energy: -1.025 local terms energy: -108.668426 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -264.739446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.739446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.129452 (E_RNA) where: Base-Base interactions energy: -158.460 where: short stacking energy: -97.848 Base-Backbone interact. energy: -0.920 local terms energy: -105.749395 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -22.252 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: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -262.126993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.126993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.170257 (E_RNA) where: Base-Base interactions energy: -167.790 where: short stacking energy: -95.849 Base-Backbone interact. energy: -0.138 local terms energy: -94.242468 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -266.663161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.663161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.733010 (E_RNA) where: Base-Base interactions energy: -172.609 where: short stacking energy: -106.121 Base-Backbone interact. energy: -0.016 local terms energy: -94.108050 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -24.038 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: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -243.197236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.197236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.987789 (E_RNA) where: Base-Base interactions energy: -148.483 where: short stacking energy: -86.892 Base-Backbone interact. energy: -1.061 local terms energy: -94.444576 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -212.672960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.672960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.741251 (E_RNA) where: Base-Base interactions energy: -130.991 where: short stacking energy: -63.918 Base-Backbone interact. energy: -1.913 local terms energy: -79.836797 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -214.165375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.165375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.248258 (E_RNA) where: Base-Base interactions energy: -134.840 where: short stacking energy: -69.527 Base-Backbone interact. energy: 1.080 local terms energy: -80.488572 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -15.565 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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -215.455510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.455510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.735764 (E_RNA) where: Base-Base interactions energy: -136.477 where: short stacking energy: -82.214 Base-Backbone interact. energy: -0.711 local terms energy: -78.547716 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -207.644215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.644215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.740891 (E_RNA) where: Base-Base interactions energy: -137.764 where: short stacking energy: -76.569 Base-Backbone interact. energy: -0.073 local terms energy: -69.904646 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -10.905 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: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -291.740267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.740267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.786559 (E_RNA) where: Base-Base interactions energy: -180.913 where: short stacking energy: -104.591 Base-Backbone interact. energy: -0.053 local terms energy: -110.820330 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -279.610689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.610689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.676175 (E_RNA) where: Base-Base interactions energy: -188.748 where: short stacking energy: -104.575 Base-Backbone interact. energy: -0.318 local terms energy: -90.610214 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -21.877 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: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -273.154887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.154887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.400177 (E_RNA) where: Base-Base interactions energy: -175.915 where: short stacking energy: -110.410 Base-Backbone interact. energy: -0.020 local terms energy: -97.465203 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -26.338 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: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -254.692916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.692916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.009531 (E_RNA) where: Base-Base interactions energy: -151.786 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.226 local terms energy: -102.997074 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -26.096 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: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -248.254598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.254598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.304213 (E_RNA) where: Base-Base interactions energy: -150.857 where: short stacking energy: -80.299 Base-Backbone interact. energy: 0.152 local terms energy: -97.599320 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -239.854495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.854495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.878331 (E_RNA) where: Base-Base interactions energy: -146.393 where: short stacking energy: -81.419 Base-Backbone interact. energy: -0.600 local terms energy: -92.884915 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -18.527 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: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -221.730626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.730626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.206679 (E_RNA) where: Base-Base interactions energy: -136.358 where: short stacking energy: -74.694 Base-Backbone interact. energy: -0.028 local terms energy: -85.820926 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -18.989 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: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -217.733866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.733866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.733866 (E_RNA) where: Base-Base interactions energy: -135.408 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.419 local terms energy: -81.906865 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -201.222830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.222830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.431868 (E_RNA) where: Base-Base interactions energy: -127.719 where: short stacking energy: -60.559 Base-Backbone interact. energy: -0.566 local terms energy: -73.145916 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -9.080 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -205.107338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.107338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.394968 (E_RNA) where: Base-Base interactions energy: -133.234 where: short stacking energy: -71.453 Base-Backbone interact. energy: -0.408 local terms energy: -71.753541 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -15.582 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: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -289.573349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.573349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.659893 (E_RNA) where: Base-Base interactions energy: -181.876 where: short stacking energy: -116.921 Base-Backbone interact. energy: -0.000 local terms energy: -107.783499 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -274.653560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.653560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.743028 (E_RNA) where: Base-Base interactions energy: -171.870 where: short stacking energy: -105.673 Base-Backbone interact. energy: -0.157 local terms energy: -102.715981 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -28.031 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: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -283.380783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.380783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.451831 (E_RNA) where: Base-Base interactions energy: -176.181 where: short stacking energy: -106.846 Base-Backbone interact. energy: -0.330 local terms energy: -106.941038 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -265.127065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.127065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.285500 (E_RNA) where: Base-Base interactions energy: -167.710 where: short stacking energy: -89.525 Base-Backbone interact. energy: -0.841 local terms energy: -96.734511 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -247.239073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.239073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.404948 (E_RNA) where: Base-Base interactions energy: -157.050 where: short stacking energy: -95.431 Base-Backbone interact. energy: 1.242 local terms energy: -91.596517 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -240.615554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.615554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.636158 (E_RNA) where: Base-Base interactions energy: -143.627 where: short stacking energy: -72.461 Base-Backbone interact. energy: -0.525 local terms energy: -96.484210 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -17.458 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: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -223.383129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.383129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.573296 (E_RNA) where: Base-Base interactions energy: -137.136 where: short stacking energy: -72.172 Base-Backbone interact. energy: -0.324 local terms energy: -86.113534 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -13.871 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: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -196.382300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.382300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.739769 (E_RNA) where: Base-Base interactions energy: -118.651 where: short stacking energy: -73.539 Base-Backbone interact. energy: -0.307 local terms energy: -77.781545 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -14.115 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: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -208.708539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.708539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.929355 (E_RNA) where: Base-Base interactions energy: -131.563 where: short stacking energy: -67.274 Base-Backbone interact. energy: 2.297 local terms energy: -79.663537 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -10.601 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: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -214.446543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.446543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.455274 (E_RNA) where: Base-Base interactions energy: -130.335 where: short stacking energy: -67.072 Base-Backbone interact. energy: -0.280 local terms energy: -83.839916 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -10.126 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: 30 Temperature: 0.900000 Total energy: -285.993827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.993827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.030844 (E_RNA) where: Base-Base interactions energy: -179.147 where: short stacking energy: -113.731 Base-Backbone interact. energy: 0.275 local terms energy: -107.158577 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -29.949 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: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -275.782108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.782108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.256197 (E_RNA) where: Base-Base interactions energy: -173.717 where: short stacking energy: -105.472 Base-Backbone interact. energy: -0.036 local terms energy: -102.503219 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -24.390 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: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -273.408075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.408075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.483358 (E_RNA) where: Base-Base interactions energy: -171.623 where: short stacking energy: -99.549 Base-Backbone interact. energy: 0.771 local terms energy: -102.632022 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -258.267955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.267955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.418364 (E_RNA) where: Base-Base interactions energy: -157.451 where: short stacking energy: -83.496 Base-Backbone interact. energy: -0.515 local terms energy: -100.452593 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -17.988 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: 30 Temperature: 1.100000 Total energy: -244.880756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.880756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.982306 (E_RNA) where: Base-Base interactions energy: -157.018 where: short stacking energy: -94.793 Base-Backbone interact. energy: 1.185 local terms energy: -89.149193 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -19.244 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: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -232.139038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.139038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.759365 (E_RNA) where: Base-Base interactions energy: -138.490 where: short stacking energy: -81.498 Base-Backbone interact. energy: -0.214 local terms energy: -94.055119 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -248.665685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.665685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.696626 (E_RNA) where: Base-Base interactions energy: -162.263 where: short stacking energy: -90.439 Base-Backbone interact. energy: -1.084 local terms energy: -85.349342 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -17.812 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -206.269304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.269304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.552575 (E_RNA) where: Base-Base interactions energy: -120.086 where: short stacking energy: -64.005 Base-Backbone interact. energy: -0.099 local terms energy: -88.367692 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -210.973879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.973879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.177864 (E_RNA) where: Base-Base interactions energy: -128.959 where: short stacking energy: -73.678 Base-Backbone interact. energy: -0.361 local terms energy: -81.857909 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -196.448594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.448594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.471010 (E_RNA) where: Base-Base interactions energy: -130.174 where: short stacking energy: -54.314 Base-Backbone interact. energy: -1.043 local terms energy: -65.253658 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -286.330072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.330072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.391194 (E_RNA) where: Base-Base interactions energy: -172.159 where: short stacking energy: -106.465 Base-Backbone interact. energy: -0.361 local terms energy: -113.870681 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -28.397 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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -272.483977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.483977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.483977 (E_RNA) where: Base-Base interactions energy: -163.738 where: short stacking energy: -98.558 Base-Backbone interact. energy: -0.439 local terms energy: -108.307060 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -22.778 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -269.139251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.139251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.179559 (E_RNA) where: Base-Base interactions energy: -166.595 where: short stacking energy: -96.436 Base-Backbone interact. energy: -0.684 local terms energy: -101.900952 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -272.536315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.536315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.553482 (E_RNA) where: Base-Base interactions energy: -165.064 where: short stacking energy: -100.530 Base-Backbone interact. energy: 0.203 local terms energy: -107.692550 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -26.623 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: 31 Temperature: 1.100000 Total energy: -234.477069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.477069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.560630 (E_RNA) where: Base-Base interactions energy: -150.347 where: short stacking energy: -82.216 Base-Backbone interact. energy: 1.424 local terms energy: -85.637645 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -15.793 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: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -251.020714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.020714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.454099 (E_RNA) where: Base-Base interactions energy: -155.612 where: short stacking energy: -86.055 Base-Backbone interact. energy: -0.063 local terms energy: -95.779454 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -250.334530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.334530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.363228 (E_RNA) where: Base-Base interactions energy: -153.854 where: short stacking energy: -91.528 Base-Backbone interact. energy: -0.098 local terms energy: -96.412087 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -224.105496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.105496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.105496 (E_RNA) where: Base-Base interactions energy: -134.977 where: short stacking energy: -75.791 Base-Backbone interact. energy: -0.185 local terms energy: -88.943097 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -207.730495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.730495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.918755 (E_RNA) where: Base-Base interactions energy: -130.000 where: short stacking energy: -68.225 Base-Backbone interact. energy: -0.148 local terms energy: -77.769844 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -200.040474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.040474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.723801 (E_RNA) where: Base-Base interactions energy: -123.602 where: short stacking energy: -65.550 Base-Backbone interact. energy: -0.349 local terms energy: -76.772730 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -10.612 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: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -288.938228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.938228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.942868 (E_RNA) where: Base-Base interactions energy: -182.558 where: short stacking energy: -108.297 Base-Backbone interact. energy: -0.001 local terms energy: -106.384072 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -30.430 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: 32 Temperature: 0.950000 Total energy: -292.825119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.825119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.904921 (E_RNA) where: Base-Base interactions energy: -181.153 where: short stacking energy: -112.614 Base-Backbone interact. energy: -0.223 local terms energy: -111.528877 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -31.257 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: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -272.492250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.492250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.525681 (E_RNA) where: Base-Base interactions energy: -173.259 where: short stacking energy: -107.586 Base-Backbone interact. energy: -0.017 local terms energy: -99.249991 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -26.532 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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -270.165753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.165753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.165753 (E_RNA) where: Base-Base interactions energy: -170.099 where: short stacking energy: -103.755 Base-Backbone interact. energy: -0.879 local terms energy: -99.187527 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -32.142 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -250.179758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.179758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.456363 (E_RNA) where: Base-Base interactions energy: -156.637 where: short stacking energy: -97.158 Base-Backbone interact. energy: -0.130 local terms energy: -93.689345 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -20.983 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: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -226.872667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.872667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.952806 (E_RNA) where: Base-Base interactions energy: -138.392 where: short stacking energy: -67.993 Base-Backbone interact. energy: -0.159 local terms energy: -88.402008 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -230.153900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.153900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.473304 (E_RNA) where: Base-Base interactions energy: -132.157 where: short stacking energy: -79.390 Base-Backbone interact. energy: -0.408 local terms energy: -97.908383 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -20.651 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -214.888144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.888144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.165268 (E_RNA) where: Base-Base interactions energy: -134.492 where: short stacking energy: -87.025 Base-Backbone interact. energy: -0.070 local terms energy: -80.603676 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -19.065 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: 32 Temperature: 1.300000 Total energy: -200.291065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.291065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.691411 (E_RNA) where: Base-Base interactions energy: -127.105 where: short stacking energy: -70.965 Base-Backbone interact. energy: -0.225 local terms energy: -73.361442 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -190.060120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.060120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.878087 (E_RNA) where: Base-Base interactions energy: -127.039 where: short stacking energy: -64.432 Base-Backbone interact. energy: 1.884 local terms energy: -65.723271 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.818 (S_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: -283.338655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.338655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.442891 (E_RNA) where: Base-Base interactions energy: -174.517 where: short stacking energy: -110.433 Base-Backbone interact. energy: -1.275 local terms energy: -107.650993 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -25.151 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: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -282.365559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.365559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.367385 (E_RNA) where: Base-Base interactions energy: -173.423 where: short stacking energy: -101.983 Base-Backbone interact. energy: 0.085 local terms energy: -109.029109 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -25.838 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: 33 Temperature: 1.000000 Total energy: -262.141331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.141331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.141331 (E_RNA) where: Base-Base interactions energy: -153.662 where: short stacking energy: -90.758 Base-Backbone interact. energy: -0.012 local terms energy: -108.467389 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -241.147104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.147104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.337134 (E_RNA) where: Base-Base interactions energy: -149.816 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.743 local terms energy: -90.777921 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -242.307320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.307320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.327368 (E_RNA) where: Base-Base interactions energy: -150.815 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.180 local terms energy: -91.332561 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -231.517978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.517978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.258352 (E_RNA) where: Base-Base interactions energy: -149.924 where: short stacking energy: -85.833 Base-Backbone interact. energy: -0.114 local terms energy: -82.220516 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -231.485151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.485151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.544687 (E_RNA) where: Base-Base interactions energy: -138.551 where: short stacking energy: -75.291 Base-Backbone interact. energy: -0.062 local terms energy: -92.931872 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -16.500 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: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -220.406585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.406585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.435292 (E_RNA) where: Base-Base interactions energy: -137.222 where: short stacking energy: -77.198 Base-Backbone interact. energy: -0.987 local terms energy: -82.226613 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -18.871 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: 33 Temperature: 1.300000 Total energy: -210.111808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.111808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.395452 (E_RNA) where: Base-Base interactions energy: -131.787 where: short stacking energy: -72.329 Base-Backbone interact. energy: -0.107 local terms energy: -78.501066 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -13.156 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -189.100060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.100060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.170033 (E_RNA) where: Base-Base interactions energy: -114.177 where: short stacking energy: -67.981 Base-Backbone interact. energy: -0.160 local terms energy: -75.833749 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -286.012342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.012342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.012342 (E_RNA) where: Base-Base interactions energy: -179.444 where: short stacking energy: -109.984 Base-Backbone interact. energy: -0.015 local terms energy: -106.553954 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -276.890595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.890595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.039822 (E_RNA) where: Base-Base interactions energy: -170.756 where: short stacking energy: -108.225 Base-Backbone interact. energy: -1.006 local terms energy: -105.277319 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -28.519 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -252.737826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.737826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.892565 (E_RNA) where: Base-Base interactions energy: -154.571 where: short stacking energy: -93.346 Base-Backbone interact. energy: -0.101 local terms energy: -98.220887 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -258.740973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.740973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.207052 (E_RNA) where: Base-Base interactions energy: -158.550 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.606 local terms energy: -100.051383 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -20.164 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -247.102207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.102207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.132961 (E_RNA) where: Base-Base interactions energy: -159.720 where: short stacking energy: -78.704 Base-Backbone interact. energy: -0.104 local terms energy: -87.308190 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -244.468566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.468566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.997035 (E_RNA) where: Base-Base interactions energy: -154.072 where: short stacking energy: -97.459 Base-Backbone interact. energy: -0.130 local terms energy: -91.795985 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -228.253293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.253293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.403975 (E_RNA) where: Base-Base interactions energy: -141.012 where: short stacking energy: -77.658 Base-Backbone interact. energy: -0.290 local terms energy: -87.101517 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -216.699800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.699800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.764968 (E_RNA) where: Base-Base interactions energy: -133.400 where: short stacking energy: -73.509 Base-Backbone interact. energy: 0.537 local terms energy: -83.902195 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -18.439 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: 34 Temperature: 1.300000 Total energy: -173.894783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.894783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.761492 (E_RNA) where: Base-Base interactions energy: -105.911 where: short stacking energy: -61.147 Base-Backbone interact. energy: 1.919 local terms energy: -71.769622 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -192.623311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.623311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.859751 (E_RNA) where: Base-Base interactions energy: -121.234 where: short stacking energy: -62.392 Base-Backbone interact. energy: -0.185 local terms energy: -71.441228 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -285.831421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.831421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.943962 (E_RNA) where: Base-Base interactions energy: -181.926 where: short stacking energy: -112.794 Base-Backbone interact. energy: -0.580 local terms energy: -103.437921 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -27.924 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: 35 Temperature: 0.950000 Total energy: -271.338226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.338226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.391025 (E_RNA) where: Base-Base interactions energy: -165.316 where: short stacking energy: -101.460 Base-Backbone interact. energy: -0.001 local terms energy: -106.073837 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -25.751 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: 35 Temperature: 1.000000 Total energy: -280.616812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.616812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.810974 (E_RNA) where: Base-Base interactions energy: -175.875 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.002 local terms energy: -104.934576 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -32.965 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: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -246.731899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.731899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.731899 (E_RNA) where: Base-Base interactions energy: -147.994 where: short stacking energy: -84.278 Base-Backbone interact. energy: -0.141 local terms energy: -98.596455 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -16.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -248.211792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.211792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.243880 (E_RNA) where: Base-Base interactions energy: -159.635 where: short stacking energy: -97.083 Base-Backbone interact. energy: -0.669 local terms energy: -87.939331 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -19.576 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: 35 Temperature: 1.150000 Total energy: -234.825599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.825599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.151521 (E_RNA) where: Base-Base interactions energy: -145.353 where: short stacking energy: -85.705 Base-Backbone interact. energy: -0.931 local terms energy: -88.866970 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -18.052 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: 35 Temperature: 1.200000 Total energy: -205.760270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.760270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.057596 (E_RNA) where: Base-Base interactions energy: -120.286 where: short stacking energy: -64.118 Base-Backbone interact. energy: 0.895 local terms energy: -86.666437 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -15.848 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: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -204.546390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.546390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.092584 (E_RNA) where: Base-Base interactions energy: -119.309 where: short stacking energy: -63.432 Base-Backbone interact. energy: -1.234 local terms energy: -84.549663 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -14.262 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: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -192.823817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.823817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.995935 (E_RNA) where: Base-Base interactions energy: -111.629 where: short stacking energy: -64.040 Base-Backbone interact. energy: 2.277 local terms energy: -83.643706 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -10.696 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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -197.571689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.571689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.032646 (E_RNA) where: Base-Base interactions energy: -118.529 where: short stacking energy: -60.879 Base-Backbone interact. energy: -0.455 local terms energy: -79.048916 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -286.907825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.907825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.064272 (E_RNA) where: Base-Base interactions energy: -173.711 where: short stacking energy: -111.717 Base-Backbone interact. energy: -0.083 local terms energy: -113.269952 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -29.439 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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -269.810019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.810019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.916877 (E_RNA) where: Base-Base interactions energy: -170.457 where: short stacking energy: -108.215 Base-Backbone interact. energy: -0.272 local terms energy: -99.188515 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -29.121 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -253.941483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.941483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.185847 (E_RNA) where: Base-Base interactions energy: -157.018 where: short stacking energy: -90.779 Base-Backbone interact. energy: -0.307 local terms energy: -96.860829 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -21.694 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: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -265.267815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.267815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.267815 (E_RNA) where: Base-Base interactions energy: -168.848 where: short stacking energy: -98.171 Base-Backbone interact. energy: -0.133 local terms energy: -96.287354 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -243.867377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.867377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.901805 (E_RNA) where: Base-Base interactions energy: -143.038 where: short stacking energy: -87.501 Base-Backbone interact. energy: -0.018 local terms energy: -100.845211 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -22.797 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: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -246.236650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.236650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.403262 (E_RNA) where: Base-Base interactions energy: -164.466 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.132 local terms energy: -81.804605 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -20.920 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: 36 Temperature: 1.200000 Total energy: -204.000400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.000400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.322285 (E_RNA) where: Base-Base interactions energy: -122.554 where: short stacking energy: -50.108 Base-Backbone interact. energy: -2.140 local terms energy: -79.628526 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -234.978694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.978694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.301527 (E_RNA) where: Base-Base interactions energy: -144.972 where: short stacking energy: -88.016 Base-Backbone interact. energy: 2.671 local terms energy: -93.000984 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -19.762 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: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -204.507803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.507803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.781828 (E_RNA) where: Base-Base interactions energy: -129.452 where: short stacking energy: -75.780 Base-Backbone interact. energy: -1.105 local terms energy: -74.224608 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -12.475 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -188.119089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.119089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.407740 (E_RNA) where: Base-Base interactions energy: -109.149 where: short stacking energy: -56.641 Base-Backbone interact. energy: 0.929 local terms energy: -80.187391 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -282.323361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.323361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.558748 (E_RNA) where: Base-Base interactions energy: -173.167 where: short stacking energy: -110.130 Base-Backbone interact. energy: -0.324 local terms energy: -109.067047 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -25.866 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: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -286.886284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.886284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.103324 (E_RNA) where: Base-Base interactions energy: -183.666 where: short stacking energy: -113.662 Base-Backbone interact. energy: -0.993 local terms energy: -102.444240 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -30.185 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: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -280.102276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.102276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.148835 (E_RNA) where: Base-Base interactions energy: -177.233 where: short stacking energy: -109.896 Base-Backbone interact. energy: -0.083 local terms energy: -102.832883 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -262.348813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.348813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.412803 (E_RNA) where: Base-Base interactions energy: -165.814 where: short stacking energy: -85.541 Base-Backbone interact. energy: 0.678 local terms energy: -97.276313 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -16.139 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -246.664362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.664362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.664362 (E_RNA) where: Base-Base interactions energy: -148.151 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.207 local terms energy: -98.305942 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -234.974714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.974714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.221311 (E_RNA) where: Base-Base interactions energy: -151.582 where: short stacking energy: -86.884 Base-Backbone interact. energy: -0.214 local terms energy: -83.425145 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -19.920 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -213.491788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.491788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.595586 (E_RNA) where: Base-Base interactions energy: -133.934 where: short stacking energy: -71.690 Base-Backbone interact. energy: -0.172 local terms energy: -79.489445 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -13.700 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: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -208.412645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.412645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.475153 (E_RNA) where: Base-Base interactions energy: -126.312 where: short stacking energy: -68.233 Base-Backbone interact. energy: -0.376 local terms energy: -81.788038 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -11.134 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: 37 Temperature: 1.300000 Total energy: -202.618039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.618039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.929166 (E_RNA) where: Base-Base interactions energy: -119.546 where: short stacking energy: -58.195 Base-Backbone interact. energy: -0.590 local terms energy: -82.792968 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -14.504 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: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -192.492869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.492869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.557884 (E_RNA) where: Base-Base interactions energy: -123.683 where: short stacking energy: -55.128 Base-Backbone interact. energy: -1.987 local terms energy: -66.887327 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -5.970 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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -287.449868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.449868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.554171 (E_RNA) where: Base-Base interactions energy: -175.711 where: short stacking energy: -107.137 Base-Backbone interact. energy: -0.425 local terms energy: -111.417680 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -29.475 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: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -269.088296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.088296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.088296 (E_RNA) where: Base-Base interactions energy: -170.020 where: short stacking energy: -87.697 Base-Backbone interact. energy: -0.712 local terms energy: -98.355819 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -273.261204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.261204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.511178 (E_RNA) where: Base-Base interactions energy: -172.331 where: short stacking energy: -98.324 Base-Backbone interact. energy: -0.295 local terms energy: -100.885435 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -26.738 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: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -257.819451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.819451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.849016 (E_RNA) where: Base-Base interactions energy: -158.434 where: short stacking energy: -93.125 Base-Backbone interact. energy: 0.510 local terms energy: -99.925474 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -228.706475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.706475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.349488 (E_RNA) where: Base-Base interactions energy: -145.029 where: short stacking energy: -84.384 Base-Backbone interact. energy: -0.530 local terms energy: -83.790430 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -225.413650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.413650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.579396 (E_RNA) where: Base-Base interactions energy: -147.958 where: short stacking energy: -90.144 Base-Backbone interact. energy: -0.298 local terms energy: -77.323505 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -16.763 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -235.921555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.921555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.135200 (E_RNA) where: Base-Base interactions energy: -145.668 where: short stacking energy: -88.363 Base-Backbone interact. energy: 0.563 local terms energy: -91.029829 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -21.441 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: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -220.290114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.290114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.712577 (E_RNA) where: Base-Base interactions energy: -138.312 where: short stacking energy: -72.776 Base-Backbone interact. energy: -0.871 local terms energy: -81.529987 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -210.263074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.263074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.738738 (E_RNA) where: Base-Base interactions energy: -129.330 where: short stacking energy: -74.222 Base-Backbone interact. energy: -0.329 local terms energy: -81.079673 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -10.306 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: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -204.440292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.440292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.607605 (E_RNA) where: Base-Base interactions energy: -123.798 where: short stacking energy: -57.699 Base-Backbone interact. energy: -0.645 local terms energy: -80.163986 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -9.937 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: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -276.562962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.562962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.658133 (E_RNA) where: Base-Base interactions energy: -167.539 where: short stacking energy: -102.320 Base-Backbone interact. energy: -0.413 local terms energy: -108.706992 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -23.294 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -283.617297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.617297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.666452 (E_RNA) where: Base-Base interactions energy: -169.242 where: short stacking energy: -95.952 Base-Backbone interact. energy: -0.125 local terms energy: -114.299084 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -274.632200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.632200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.640591 (E_RNA) where: Base-Base interactions energy: -169.375 where: short stacking energy: -105.432 Base-Backbone interact. energy: -0.837 local terms energy: -104.428452 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -255.810814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.810814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.878256 (E_RNA) where: Base-Base interactions energy: -160.999 where: short stacking energy: -91.602 Base-Backbone interact. energy: -0.045 local terms energy: -94.833826 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -19.231 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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -250.952491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.952491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.034689 (E_RNA) where: Base-Base interactions energy: -151.616 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.340 local terms energy: -99.078927 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -21.926 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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -238.792313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.792313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.031785 (E_RNA) where: Base-Base interactions energy: -153.011 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.864 local terms energy: -85.156454 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -14.351 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: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -236.193798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.193798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.276589 (E_RNA) where: Base-Base interactions energy: -139.314 where: short stacking energy: -78.822 Base-Backbone interact. energy: -0.023 local terms energy: -96.940034 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -19.540 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: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -209.429638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.429638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.429638 (E_RNA) where: Base-Base interactions energy: -129.662 where: short stacking energy: -65.874 Base-Backbone interact. energy: -0.446 local terms energy: -79.321641 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -202.395322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.395322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.838205 (E_RNA) where: Base-Base interactions energy: -145.336 where: short stacking energy: -72.832 Base-Backbone interact. energy: 1.496 local terms energy: -58.998042 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -9.724 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: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -170.816357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.816357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.378567 (E_RNA) where: Base-Base interactions energy: -107.755 where: short stacking energy: -56.342 Base-Backbone interact. energy: -0.225 local terms energy: -64.398136 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -290.545559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.545559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.591747 (E_RNA) where: Base-Base interactions energy: -175.941 where: short stacking energy: -107.340 Base-Backbone interact. energy: -0.020 local terms energy: -114.631361 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -279.529894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.529894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.560090 (E_RNA) where: Base-Base interactions energy: -176.555 where: short stacking energy: -98.433 Base-Backbone interact. energy: -0.006 local terms energy: -102.999105 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -266.033665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.033665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.061004 (E_RNA) where: Base-Base interactions energy: -172.178 where: short stacking energy: -104.350 Base-Backbone interact. energy: -0.555 local terms energy: -93.327586 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -254.119920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.119920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.119920 (E_RNA) where: Base-Base interactions energy: -156.778 where: short stacking energy: -89.002 Base-Backbone interact. energy: -0.030 local terms energy: -97.312336 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -238.675712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.675712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.756820 (E_RNA) where: Base-Base interactions energy: -148.319 where: short stacking energy: -79.996 Base-Backbone interact. energy: -0.995 local terms energy: -89.443457 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -15.746 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: 40 Temperature: 1.150000 Total energy: -246.832219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.832219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.131596 (E_RNA) where: Base-Base interactions energy: -158.258 where: short stacking energy: -75.395 Base-Backbone interact. energy: -0.491 local terms energy: -88.382800 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -13.968 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: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -227.934589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.934589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.113525 (E_RNA) where: Base-Base interactions energy: -134.605 where: short stacking energy: -70.157 Base-Backbone interact. energy: -0.148 local terms energy: -93.360952 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -216.342070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.342070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.120342 (E_RNA) where: Base-Base interactions energy: -128.005 where: short stacking energy: -78.335 Base-Backbone interact. energy: 2.498 local terms energy: -91.613471 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -201.421915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.421915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.977172 (E_RNA) where: Base-Base interactions energy: -134.352 where: short stacking energy: -71.972 Base-Backbone interact. energy: -0.348 local terms energy: -67.276733 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -8.921 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: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -184.165300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.165300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.766642 (E_RNA) where: Base-Base interactions energy: -123.357 where: short stacking energy: -67.971 Base-Backbone interact. energy: -0.201 local terms energy: -62.209140 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -293.267920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.267920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.305813 (E_RNA) where: Base-Base interactions energy: -182.255 where: short stacking energy: -108.934 Base-Backbone interact. energy: -0.067 local terms energy: -110.984177 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -30.269 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: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -276.917983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.917983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.037460 (E_RNA) where: Base-Base interactions energy: -175.871 where: short stacking energy: -103.140 Base-Backbone interact. energy: -0.088 local terms energy: -101.078751 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -25.454 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: 41 Temperature: 1.000000 Total energy: -279.485610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.485610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.673733 (E_RNA) where: Base-Base interactions energy: -174.672 where: short stacking energy: -97.998 Base-Backbone interact. energy: -0.296 local terms energy: -104.706006 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -273.236219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.236219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.249736 (E_RNA) where: Base-Base interactions energy: -176.801 where: short stacking energy: -92.655 Base-Backbone interact. energy: -0.873 local terms energy: -95.575531 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -239.150965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.150965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.372868 (E_RNA) where: Base-Base interactions energy: -147.646 where: short stacking energy: -81.804 Base-Backbone interact. energy: -0.145 local terms energy: -91.582427 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -19.847 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: 41 Temperature: 1.150000 Total energy: -246.596031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.596031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.635662 (E_RNA) where: Base-Base interactions energy: -151.866 where: short stacking energy: -76.995 Base-Backbone interact. energy: -0.015 local terms energy: -94.754695 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -237.961823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.961823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.461007 (E_RNA) where: Base-Base interactions energy: -145.473 where: short stacking energy: -84.446 Base-Backbone interact. energy: -1.092 local terms energy: -91.895604 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -23.551 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: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -215.486734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.486734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.681898 (E_RNA) where: Base-Base interactions energy: -132.150 where: short stacking energy: -72.306 Base-Backbone interact. energy: -0.104 local terms energy: -83.428019 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -11.598 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -199.496975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.496975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.914727 (E_RNA) where: Base-Base interactions energy: -119.769 where: short stacking energy: -71.835 Base-Backbone interact. energy: -0.120 local terms energy: -80.025664 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -15.973 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: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -207.050014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.050014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.341480 (E_RNA) where: Base-Base interactions energy: -115.011 where: short stacking energy: -70.228 Base-Backbone interact. energy: -1.598 local terms energy: -90.732444 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -16.745 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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -281.667109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.667109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.694924 (E_RNA) where: Base-Base interactions energy: -173.775 where: short stacking energy: -108.580 Base-Backbone interact. energy: -0.038 local terms energy: -107.881215 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -291.590732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.590732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.607129 (E_RNA) where: Base-Base interactions energy: -182.233 where: short stacking energy: -114.360 Base-Backbone interact. energy: -0.591 local terms energy: -108.783340 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -285.610499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.610499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.632141 (E_RNA) where: Base-Base interactions energy: -174.344 where: short stacking energy: -103.850 Base-Backbone interact. energy: -0.048 local terms energy: -111.240091 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -266.850120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.850120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.065629 (E_RNA) where: Base-Base interactions energy: -172.531 where: short stacking energy: -89.270 Base-Backbone interact. energy: -0.072 local terms energy: -94.462541 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -22.149 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: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -244.592353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.592353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.734688 (E_RNA) where: Base-Base interactions energy: -153.507 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.002 local terms energy: -91.225987 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -253.135925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.135925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.333982 (E_RNA) where: Base-Base interactions energy: -160.215 where: short stacking energy: -87.226 Base-Backbone interact. energy: -0.274 local terms energy: -92.844555 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -240.389326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.389326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.389326 (E_RNA) where: Base-Base interactions energy: -150.730 where: short stacking energy: -89.055 Base-Backbone interact. energy: -0.055 local terms energy: -89.603999 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -24.470 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: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -223.849488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.849488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.921249 (E_RNA) where: Base-Base interactions energy: -148.155 where: short stacking energy: -79.668 Base-Backbone interact. energy: -0.666 local terms energy: -75.100302 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -16.821 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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -196.452675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.452675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.853523 (E_RNA) where: Base-Base interactions energy: -126.263 where: short stacking energy: -66.144 Base-Backbone interact. energy: -0.826 local terms energy: -69.764400 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -10.416 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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -194.078640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.078640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.546773 (E_RNA) where: Base-Base interactions energy: -116.119 where: short stacking energy: -66.006 Base-Backbone interact. energy: -0.434 local terms energy: -78.994276 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -287.768151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.768151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.768151 (E_RNA) where: Base-Base interactions energy: -175.764 where: short stacking energy: -100.809 Base-Backbone interact. energy: -1.464 local terms energy: -110.540264 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -290.308408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.308408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.466671 (E_RNA) where: Base-Base interactions energy: -173.687 where: short stacking energy: -107.322 Base-Backbone interact. energy: -0.008 local terms energy: -116.772081 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -33.345 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: 43 Temperature: 1.000000 Total energy: -277.215502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.215502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.465298 (E_RNA) where: Base-Base interactions energy: -169.330 where: short stacking energy: -102.251 Base-Backbone interact. energy: -0.132 local terms energy: -108.003041 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -26.117 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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -257.954617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.954617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.044858 (E_RNA) where: Base-Base interactions energy: -169.215 where: short stacking energy: -100.740 Base-Backbone interact. energy: 0.470 local terms energy: -89.299653 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -259.787459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.787459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.065181 (E_RNA) where: Base-Base interactions energy: -165.265 where: short stacking energy: -99.779 Base-Backbone interact. energy: -0.300 local terms energy: -94.500068 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -23.609 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: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -226.970585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.970585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.882253 (E_RNA) where: Base-Base interactions energy: -137.487 where: short stacking energy: -82.148 Base-Backbone interact. energy: 1.235 local terms energy: -91.630148 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.912 (S_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: -220.811053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.811053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.950616 (E_RNA) where: Base-Base interactions energy: -134.802 where: short stacking energy: -72.804 Base-Backbone interact. energy: -0.390 local terms energy: -85.757967 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -230.264276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.264276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.475862 (E_RNA) where: Base-Base interactions energy: -147.184 where: short stacking energy: -83.437 Base-Backbone interact. energy: -0.835 local terms energy: -82.457743 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -9.033 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -21.664 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: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -206.124297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.124297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.287776 (E_RNA) where: Base-Base interactions energy: -132.484 where: short stacking energy: -67.092 Base-Backbone interact. energy: -0.328 local terms energy: -73.475316 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -3.670 tors. eta vs tors. theta energy: -18.247 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: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -206.023107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.023107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.085105 (E_RNA) where: Base-Base interactions energy: -127.601 where: short stacking energy: -67.828 Base-Backbone interact. energy: -0.348 local terms energy: -78.135926 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -294.689188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.689188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.836758 (E_RNA) where: Base-Base interactions energy: -181.134 where: short stacking energy: -109.781 Base-Backbone interact. energy: -0.255 local terms energy: -113.447469 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -24.625 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: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -293.592037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.592037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.614664 (E_RNA) where: Base-Base interactions energy: -180.402 where: short stacking energy: -106.977 Base-Backbone interact. energy: -1.024 local terms energy: -112.189226 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -29.952 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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -272.382111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.382111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.653977 (E_RNA) where: Base-Base interactions energy: -167.661 where: short stacking energy: -99.627 Base-Backbone interact. energy: -0.007 local terms energy: -104.986167 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -25.044 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: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -267.806604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.806604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.880230 (E_RNA) where: Base-Base interactions energy: -167.085 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.237 local terms energy: -100.557566 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -26.423 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: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -251.096076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.096076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.149257 (E_RNA) where: Base-Base interactions energy: -154.516 where: short stacking energy: -97.693 Base-Backbone interact. energy: -0.419 local terms energy: -96.213418 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -24.131 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -233.177883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.177883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.529215 (E_RNA) where: Base-Base interactions energy: -154.245 where: short stacking energy: -87.593 Base-Backbone interact. energy: -0.599 local terms energy: -78.685495 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -18.608 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: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -225.909801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.909801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.953262 (E_RNA) where: Base-Base interactions energy: -134.977 where: short stacking energy: -76.598 Base-Backbone interact. energy: -0.127 local terms energy: -90.848645 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -17.674 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -204.944924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.944924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.085074 (E_RNA) where: Base-Base interactions energy: -122.186 where: short stacking energy: -62.443 Base-Backbone interact. energy: -0.245 local terms energy: -82.653886 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -13.277 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: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -216.053469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.053469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.139747 (E_RNA) where: Base-Base interactions energy: -138.583 where: short stacking energy: -72.888 Base-Backbone interact. energy: -0.480 local terms energy: -77.076480 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -213.341222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.341222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.987458 (E_RNA) where: Base-Base interactions energy: -122.618 where: short stacking energy: -70.372 Base-Backbone interact. energy: -0.037 local terms energy: -91.332578 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -19.063 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: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -278.231838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.231838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.581563 (E_RNA) where: Base-Base interactions energy: -173.459 where: short stacking energy: -106.348 Base-Backbone interact. energy: -0.613 local terms energy: -104.509709 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -24.399 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: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -287.417615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.417615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.417615 (E_RNA) where: Base-Base interactions energy: -181.314 where: short stacking energy: -102.648 Base-Backbone interact. energy: -0.486 local terms energy: -105.617006 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -267.509694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.509694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.807206 (E_RNA) where: Base-Base interactions energy: -173.176 where: short stacking energy: -95.017 Base-Backbone interact. energy: -0.549 local terms energy: -94.082411 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -24.722 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: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -266.926649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.926649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.986325 (E_RNA) where: Base-Base interactions energy: -172.037 where: short stacking energy: -105.261 Base-Backbone interact. energy: -0.002 local terms energy: -94.947369 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -246.355248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.355248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.413417 (E_RNA) where: Base-Base interactions energy: -159.401 where: short stacking energy: -79.913 Base-Backbone interact. energy: -0.115 local terms energy: -86.897526 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -244.682020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.682020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.984155 (E_RNA) where: Base-Base interactions energy: -147.922 where: short stacking energy: -81.168 Base-Backbone interact. energy: -0.353 local terms energy: -96.709609 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -17.735 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: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -232.306329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.306329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.469222 (E_RNA) where: Base-Base interactions energy: -144.791 where: short stacking energy: -87.050 Base-Backbone interact. energy: -0.148 local terms energy: -87.529993 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -20.967 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: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -231.526035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.526035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.560270 (E_RNA) where: Base-Base interactions energy: -140.528 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.203 local terms energy: -90.829018 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -22.882 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: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -220.160574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.160574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.499732 (E_RNA) where: Base-Base interactions energy: -133.725 where: short stacking energy: -81.294 Base-Backbone interact. energy: -0.564 local terms energy: -86.209963 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -19.685 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -212.356648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.356648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.556206 (E_RNA) where: Base-Base interactions energy: -130.303 where: short stacking energy: -73.842 Base-Backbone interact. energy: 0.021 local terms energy: -82.273890 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -16.907 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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -293.878352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.878352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.906429 (E_RNA) where: Base-Base interactions energy: -191.418 where: short stacking energy: -106.111 Base-Backbone interact. energy: 0.291 local terms energy: -102.779564 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -271.265231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.265231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.506013 (E_RNA) where: Base-Base interactions energy: -166.950 where: short stacking energy: -99.700 Base-Backbone interact. energy: -0.433 local terms energy: -104.122179 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -23.251 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: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -271.459856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.459856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.151992 (E_RNA) where: Base-Base interactions energy: -162.155 where: short stacking energy: -97.779 Base-Backbone interact. energy: -1.775 local terms energy: -108.222527 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -28.210 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: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -284.388806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.388806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.477326 (E_RNA) where: Base-Base interactions energy: -180.334 where: short stacking energy: -99.844 Base-Backbone interact. energy: -0.359 local terms energy: -103.784043 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -22.146 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: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -237.712204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.712204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.939740 (E_RNA) where: Base-Base interactions energy: -152.039 where: short stacking energy: -78.180 Base-Backbone interact. energy: -1.177 local terms energy: -84.723872 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -233.638963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.638963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.740794 (E_RNA) where: Base-Base interactions energy: -138.319 where: short stacking energy: -72.667 Base-Backbone interact. energy: -0.041 local terms energy: -95.380719 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -16.776 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: 46 Temperature: 1.200000 Total energy: -219.615077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.615077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.751530 (E_RNA) where: Base-Base interactions energy: -133.973 where: short stacking energy: -77.341 Base-Backbone interact. energy: -0.040 local terms energy: -85.738784 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -214.750854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.750854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.005260 (E_RNA) where: Base-Base interactions energy: -128.141 where: short stacking energy: -75.201 Base-Backbone interact. energy: -0.051 local terms energy: -86.813641 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -20.810 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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -206.392768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.392768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.774285 (E_RNA) where: Base-Base interactions energy: -119.108 where: short stacking energy: -67.600 Base-Backbone interact. energy: 1.581 local terms energy: -89.246967 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -11.743 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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -187.523235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.523235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.688761 (E_RNA) where: Base-Base interactions energy: -117.680 where: short stacking energy: -51.598 Base-Backbone interact. energy: -0.474 local terms energy: -69.534854 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -6.006 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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -289.784356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.784356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.790632 (E_RNA) where: Base-Base interactions energy: -181.701 where: short stacking energy: -100.771 Base-Backbone interact. energy: -0.141 local terms energy: -107.949526 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -276.718828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.718828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.718828 (E_RNA) where: Base-Base interactions energy: -175.505 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.240 local terms energy: -100.973451 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -30.904 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: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -265.153553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.153553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.378026 (E_RNA) where: Base-Base interactions energy: -167.042 where: short stacking energy: -102.085 Base-Backbone interact. energy: -0.431 local terms energy: -97.904849 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -247.911751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.911751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.953872 (E_RNA) where: Base-Base interactions energy: -160.660 where: short stacking energy: -84.657 Base-Backbone interact. energy: -0.576 local terms energy: -86.717734 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -260.693986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.693986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.693986 (E_RNA) where: Base-Base interactions energy: -159.101 where: short stacking energy: -91.851 Base-Backbone interact. energy: 0.689 local terms energy: -102.281055 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -238.991859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.991859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.151581 (E_RNA) where: Base-Base interactions energy: -145.988 where: short stacking energy: -77.376 Base-Backbone interact. energy: -0.205 local terms energy: -92.959297 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -214.726779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.726779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.744891 (E_RNA) where: Base-Base interactions energy: -135.368 where: short stacking energy: -77.341 Base-Backbone interact. energy: -0.040 local terms energy: -79.337437 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -19.177 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: 47 Temperature: 1.250000 Total energy: -210.053420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.053420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.089099 (E_RNA) where: Base-Base interactions energy: -132.857 where: short stacking energy: -65.764 Base-Backbone interact. energy: 0.761 local terms energy: -77.993366 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -12.149 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: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -215.633596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.633596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.828645 (E_RNA) where: Base-Base interactions energy: -140.361 where: short stacking energy: -80.426 Base-Backbone interact. energy: 0.829 local terms energy: -76.296724 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -12.584 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -184.979931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.979931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.453666 (E_RNA) where: Base-Base interactions energy: -108.440 where: short stacking energy: -57.902 Base-Backbone interact. energy: 0.694 local terms energy: -77.707789 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -9.136 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: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -291.567379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.567379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.584252 (E_RNA) where: Base-Base interactions energy: -185.178 where: short stacking energy: -106.919 Base-Backbone interact. energy: -0.039 local terms energy: -106.366991 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -294.501717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.501717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.522887 (E_RNA) where: Base-Base interactions energy: -183.295 where: short stacking energy: -101.555 Base-Backbone interact. energy: -0.083 local terms energy: -111.144781 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -279.674920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.674920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.968656 (E_RNA) where: Base-Base interactions energy: -170.470 where: short stacking energy: -110.918 Base-Backbone interact. energy: -0.570 local terms energy: -108.928739 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -24.617 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: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -268.689988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.689988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.708403 (E_RNA) where: Base-Base interactions energy: -174.329 where: short stacking energy: -88.405 Base-Backbone interact. energy: -0.450 local terms energy: -93.928797 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -254.425719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.425719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.638801 (E_RNA) where: Base-Base interactions energy: -165.474 where: short stacking energy: -96.047 Base-Backbone interact. energy: -0.134 local terms energy: -89.031076 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -16.525 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: 48 Temperature: 1.150000 Total energy: -241.305813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.305813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.305813 (E_RNA) where: Base-Base interactions energy: -145.715 where: short stacking energy: -84.269 Base-Backbone interact. energy: -1.385 local terms energy: -94.206325 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -19.403 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: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -240.404899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.404899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.717016 (E_RNA) where: Base-Base interactions energy: -140.356 where: short stacking energy: -75.445 Base-Backbone interact. energy: -1.055 local terms energy: -99.306941 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -22.177 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -207.257079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.257079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.198694 (E_RNA) where: Base-Base interactions energy: -126.909 where: short stacking energy: -68.752 Base-Backbone interact. energy: -0.549 local terms energy: -83.740380 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -13.648 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -203.389979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.389979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.511638 (E_RNA) where: Base-Base interactions energy: -123.236 where: short stacking energy: -70.274 Base-Backbone interact. energy: -0.224 local terms energy: -80.051041 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -199.772083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.772083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.862191 (E_RNA) where: Base-Base interactions energy: -120.446 where: short stacking energy: -59.834 Base-Backbone interact. energy: -0.348 local terms energy: -79.067668 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -12.404 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -289.174655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.174655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.421388 (E_RNA) where: Base-Base interactions energy: -182.086 where: short stacking energy: -107.328 Base-Backbone interact. energy: -0.004 local terms energy: -107.331810 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -25.626 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: 49 Temperature: 0.950000 Total energy: -281.253769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.253769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.455236 (E_RNA) where: Base-Base interactions energy: -178.680 where: short stacking energy: -78.439 Base-Backbone interact. energy: -0.019 local terms energy: -102.756610 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -19.125 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: 49 Temperature: 1.000000 Total energy: -267.601765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.601765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.618249 (E_RNA) where: Base-Base interactions energy: -169.088 where: short stacking energy: -86.618 Base-Backbone interact. energy: -0.355 local terms energy: -98.174857 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -237.932174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.932174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.198784 (E_RNA) where: Base-Base interactions energy: -155.931 where: short stacking energy: -93.882 Base-Backbone interact. energy: 0.122 local terms energy: -82.389078 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -18.698 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: 49 Temperature: 1.100000 Total energy: -252.126379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.126379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.175025 (E_RNA) where: Base-Base interactions energy: -152.658 where: short stacking energy: -78.585 Base-Backbone interact. energy: -0.889 local terms energy: -98.628410 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -247.745076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.745076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.853204 (E_RNA) where: Base-Base interactions energy: -153.900 where: short stacking energy: -90.630 Base-Backbone interact. energy: -0.097 local terms energy: -93.856281 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -24.974 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: 49 Temperature: 1.200000 Total energy: -229.189167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.189167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.329989 (E_RNA) where: Base-Base interactions energy: -143.023 where: short stacking energy: -81.203 Base-Backbone interact. energy: 0.232 local terms energy: -86.539228 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -14.200 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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -232.409034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.409034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.497802 (E_RNA) where: Base-Base interactions energy: -133.675 where: short stacking energy: -75.314 Base-Backbone interact. energy: -1.092 local terms energy: -97.730609 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -178.827361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.827361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.241626 (E_RNA) where: Base-Base interactions energy: -106.282 where: short stacking energy: -47.169 Base-Backbone interact. energy: -0.264 local terms energy: -72.695997 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -2.033 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: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -197.122089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.122089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.332570 (E_RNA) where: Base-Base interactions energy: -117.328 where: short stacking energy: -60.432 Base-Backbone interact. energy: -0.681 local terms energy: -79.323366 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -14.165 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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -296.745189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.745189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.768319 (E_RNA) where: Base-Base interactions energy: -194.394 where: short stacking energy: -84.464 Base-Backbone interact. energy: -0.885 local terms energy: -101.489571 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -292.992106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.992106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.020332 (E_RNA) where: Base-Base interactions energy: -187.499 where: short stacking energy: -107.656 Base-Backbone interact. energy: -0.421 local terms energy: -105.099410 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -26.607 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: 50 Temperature: 1.000000 Total energy: -279.709494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.709494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.935639 (E_RNA) where: Base-Base interactions energy: -177.983 where: short stacking energy: -114.426 Base-Backbone interact. energy: -0.775 local terms energy: -101.178352 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -248.659056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.659056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.791648 (E_RNA) where: Base-Base interactions energy: -149.964 where: short stacking energy: -86.671 Base-Backbone interact. energy: -0.067 local terms energy: -98.761345 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -19.370 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: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -245.472920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.472920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.497659 (E_RNA) where: Base-Base interactions energy: -147.878 where: short stacking energy: -87.528 Base-Backbone interact. energy: -0.102 local terms energy: -97.517442 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -230.156043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.156043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.249290 (E_RNA) where: Base-Base interactions energy: -144.657 where: short stacking energy: -90.083 Base-Backbone interact. energy: -0.103 local terms energy: -85.488658 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -226.828170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.828170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.916139 (E_RNA) where: Base-Base interactions energy: -156.937 where: short stacking energy: -90.371 Base-Backbone interact. energy: -0.275 local terms energy: -69.704417 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -18.295 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: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -218.874897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.874897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.143603 (E_RNA) where: Base-Base interactions energy: -136.663 where: short stacking energy: -79.382 Base-Backbone interact. energy: -0.055 local terms energy: -82.425881 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -18.419 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: 50 Temperature: 1.300000 Total energy: -190.677879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.677879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.891207 (E_RNA) where: Base-Base interactions energy: -109.092 where: short stacking energy: -62.391 Base-Backbone interact. energy: -0.020 local terms energy: -81.778988 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -14.290 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: 50 Temperature: 1.350000 Total energy: -161.072224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.072224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.180275 (E_RNA) where: Base-Base interactions energy: -89.399 where: short stacking energy: -52.145 Base-Backbone interact. energy: -1.209 local terms energy: -72.572425 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 2.108 (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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -299.973581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.973581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.130310 (E_RNA) where: Base-Base interactions energy: -190.518 where: short stacking energy: -105.190 Base-Backbone interact. energy: -0.091 local terms energy: -109.520545 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -28.455 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: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -269.640205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.640205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.818356 (E_RNA) where: Base-Base interactions energy: -166.503 where: short stacking energy: -105.048 Base-Backbone interact. energy: -0.111 local terms energy: -103.205029 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -23.163 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -281.655147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.655147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.703975 (E_RNA) where: Base-Base interactions energy: -186.144 where: short stacking energy: -102.085 Base-Backbone interact. energy: -0.457 local terms energy: -95.103144 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -254.930594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.930594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.031816 (E_RNA) where: Base-Base interactions energy: -160.353 where: short stacking energy: -100.759 Base-Backbone interact. energy: -0.101 local terms energy: -94.577671 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -25.095 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -227.984218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.984218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.459607 (E_RNA) where: Base-Base interactions energy: -134.009 where: short stacking energy: -80.284 Base-Backbone interact. energy: -0.068 local terms energy: -94.383173 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -23.873 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: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -220.333872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.333872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.421669 (E_RNA) where: Base-Base interactions energy: -139.782 where: short stacking energy: -79.253 Base-Backbone interact. energy: -0.780 local terms energy: -79.859809 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -14.386 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: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -226.660110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.660110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.546785 (E_RNA) where: Base-Base interactions energy: -138.400 where: short stacking energy: -82.942 Base-Backbone interact. energy: -0.065 local terms energy: -89.082740 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -219.227022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.227022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.053277 (E_RNA) where: Base-Base interactions energy: -134.208 where: short stacking energy: -74.382 Base-Backbone interact. energy: -0.452 local terms energy: -85.393696 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -197.072810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.072810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.132358 (E_RNA) where: Base-Base interactions energy: -122.847 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.551 local terms energy: -73.734061 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -15.312 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: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -196.374492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.374492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.454404 (E_RNA) where: Base-Base interactions energy: -120.057 where: short stacking energy: -55.221 Base-Backbone interact. energy: -0.734 local terms energy: -75.663113 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -285.727145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.727145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.898282 (E_RNA) where: Base-Base interactions energy: -175.457 where: short stacking energy: -102.612 Base-Backbone interact. energy: -0.253 local terms energy: -110.188241 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -23.842 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -297.095057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.095057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.153651 (E_RNA) where: Base-Base interactions energy: -189.856 where: short stacking energy: -89.017 Base-Backbone interact. energy: -0.876 local terms energy: -106.422011 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -286.611558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.611558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.812668 (E_RNA) where: Base-Base interactions energy: -181.963 where: short stacking energy: -98.355 Base-Backbone interact. energy: -0.120 local terms energy: -104.729865 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -26.258 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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -249.053801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.053801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.117966 (E_RNA) where: Base-Base interactions energy: -162.218 where: short stacking energy: -79.250 Base-Backbone interact. energy: -0.654 local terms energy: -86.246192 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -15.701 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -234.375749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.375749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.675364 (E_RNA) where: Base-Base interactions energy: -146.849 where: short stacking energy: -87.601 Base-Backbone interact. energy: -0.369 local terms energy: -87.458079 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -11.917 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -16.939 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: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -233.738744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.738744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.738744 (E_RNA) where: Base-Base interactions energy: -160.453 where: short stacking energy: -91.653 Base-Backbone interact. energy: -0.712 local terms energy: -72.573913 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -10.476 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -235.655059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.655059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.836727 (E_RNA) where: Base-Base interactions energy: -147.877 where: short stacking energy: -89.729 Base-Backbone interact. energy: -1.020 local terms energy: -86.939916 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -18.724 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: 52 Temperature: 1.250000 Total energy: -217.948056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.948056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.076755 (E_RNA) where: Base-Base interactions energy: -136.735 where: short stacking energy: -74.642 Base-Backbone interact. energy: -0.463 local terms energy: -80.879450 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -10.752 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: 52 Temperature: 1.300000 Total energy: -208.148294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.148294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.941687 (E_RNA) where: Base-Base interactions energy: -123.308 where: short stacking energy: -80.709 Base-Backbone interact. energy: -0.986 local terms energy: -85.647868 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -186.126392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.126392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.597763 (E_RNA) where: Base-Base interactions energy: -111.389 where: short stacking energy: -65.850 Base-Backbone interact. energy: 2.411 local terms energy: -78.619330 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -277.067148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.067148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.281820 (E_RNA) where: Base-Base interactions energy: -168.148 where: short stacking energy: -102.180 Base-Backbone interact. energy: -0.405 local terms energy: -108.729306 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -22.831 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: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -289.852521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.852521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.877959 (E_RNA) where: Base-Base interactions energy: -188.074 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.685 local terms energy: -101.119871 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -24.394 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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -269.721373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.721373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.868342 (E_RNA) where: Base-Base interactions energy: -167.285 where: short stacking energy: -102.567 Base-Backbone interact. energy: -0.016 local terms energy: -102.566805 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -262.430206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.430206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.584542 (E_RNA) where: Base-Base interactions energy: -161.259 where: short stacking energy: -81.799 Base-Backbone interact. energy: -0.671 local terms energy: -100.654250 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -19.473 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: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -247.397721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.397721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.919047 (E_RNA) where: Base-Base interactions energy: -150.787 where: short stacking energy: -87.726 Base-Backbone interact. energy: 0.112 local terms energy: -97.244912 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -20.680 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -261.830533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.830533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.862500 (E_RNA) where: Base-Base interactions energy: -175.329 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.381 local terms energy: -86.152454 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -226.272469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.272469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.292430 (E_RNA) where: Base-Base interactions energy: -132.318 where: short stacking energy: -76.321 Base-Backbone interact. energy: -0.241 local terms energy: -93.733572 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -22.640 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: 53 Temperature: 1.250000 Total energy: -207.851015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.851015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.569242 (E_RNA) where: Base-Base interactions energy: -122.068 where: short stacking energy: -78.974 Base-Backbone interact. energy: -0.144 local terms energy: -86.356689 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -189.616163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.616163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.341413 (E_RNA) where: Base-Base interactions energy: -118.066 where: short stacking energy: -59.692 Base-Backbone interact. energy: -1.140 local terms energy: -71.135393 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -10.662 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: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -197.442184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.442184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.549969 (E_RNA) where: Base-Base interactions energy: -117.828 where: short stacking energy: -64.000 Base-Backbone interact. energy: -1.786 local terms energy: -78.935637 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -268.228041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.228041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.359761 (E_RNA) where: Base-Base interactions energy: -169.250 where: short stacking energy: -94.242 Base-Backbone interact. energy: -0.935 local terms energy: -98.174592 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -23.261 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: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -270.808485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.808485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.808485 (E_RNA) where: Base-Base interactions energy: -165.456 where: short stacking energy: -95.855 Base-Backbone interact. energy: -0.057 local terms energy: -105.295366 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -279.898031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.898031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.234960 (E_RNA) where: Base-Base interactions energy: -173.875 where: short stacking energy: -93.357 Base-Backbone interact. energy: -0.885 local terms energy: -105.475389 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -22.631 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -257.266047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.266047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.345639 (E_RNA) where: Base-Base interactions energy: -159.360 where: short stacking energy: -95.195 Base-Backbone interact. energy: -0.866 local terms energy: -97.119558 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -23.516 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: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -230.290637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.290637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.830386 (E_RNA) where: Base-Base interactions energy: -140.516 where: short stacking energy: -79.698 Base-Backbone interact. energy: -1.049 local terms energy: -89.264838 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -18.646 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: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -240.738136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.738136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.738629 (E_RNA) where: Base-Base interactions energy: -160.902 where: short stacking energy: -83.521 Base-Backbone interact. energy: -0.016 local terms energy: -79.820364 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -238.007733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.007733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.134729 (E_RNA) where: Base-Base interactions energy: -151.884 where: short stacking energy: -91.896 Base-Backbone interact. energy: -0.053 local terms energy: -86.198195 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -18.513 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: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -230.222394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.222394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.432551 (E_RNA) where: Base-Base interactions energy: -154.357 where: short stacking energy: -95.839 Base-Backbone interact. energy: -0.016 local terms energy: -76.059659 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -201.156559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.156559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.357994 (E_RNA) where: Base-Base interactions energy: -130.061 where: short stacking energy: -70.616 Base-Backbone interact. energy: -0.168 local terms energy: -71.128977 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -19.592 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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -198.120231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.120231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.170585 (E_RNA) where: Base-Base interactions energy: -126.236 where: short stacking energy: -69.754 Base-Backbone interact. energy: -0.309 local terms energy: -71.625812 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -8.455 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: 55 Temperature: 0.900000 Total energy: -285.238505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.238505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.369387 (E_RNA) where: Base-Base interactions energy: -171.209 where: short stacking energy: -103.187 Base-Backbone interact. energy: -0.675 local terms energy: -113.485481 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -24.994 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: 55 Temperature: 0.950000 Total energy: -288.830344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.830344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.837649 (E_RNA) where: Base-Base interactions energy: -178.596 where: short stacking energy: -115.270 Base-Backbone interact. energy: -0.089 local terms energy: -110.152966 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -286.306288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.306288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.306288 (E_RNA) where: Base-Base interactions energy: -184.481 where: short stacking energy: -102.450 Base-Backbone interact. energy: -1.392 local terms energy: -100.433364 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -25.461 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: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -262.089769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.089769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.091341 (E_RNA) where: Base-Base interactions energy: -161.135 where: short stacking energy: -87.778 Base-Backbone interact. energy: -0.303 local terms energy: -100.653447 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -22.638 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: 55 Temperature: 1.100000 Total energy: -252.092589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.092589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.307600 (E_RNA) where: Base-Base interactions energy: -157.632 where: short stacking energy: -83.078 Base-Backbone interact. energy: -0.112 local terms energy: -94.563268 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -19.933 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: 55 Temperature: 1.150000 Total energy: -230.223592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.223592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.223592 (E_RNA) where: Base-Base interactions energy: -140.964 where: short stacking energy: -77.733 Base-Backbone interact. energy: -0.445 local terms energy: -88.814807 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -234.890993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.890993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.021586 (E_RNA) where: Base-Base interactions energy: -143.233 where: short stacking energy: -81.991 Base-Backbone interact. energy: -0.126 local terms energy: -91.661983 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -17.911 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: 55 Temperature: 1.250000 Total energy: -220.138097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.138097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.169266 (E_RNA) where: Base-Base interactions energy: -140.129 where: short stacking energy: -78.188 Base-Backbone interact. energy: -0.372 local terms energy: -79.668094 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -209.156327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.156327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.617656 (E_RNA) where: Base-Base interactions energy: -123.849 where: short stacking energy: -71.399 Base-Backbone interact. energy: 0.274 local terms energy: -86.042547 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -16.541 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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -201.576983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.576983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.551422 (E_RNA) where: Base-Base interactions energy: -111.720 where: short stacking energy: -68.214 Base-Backbone interact. energy: -0.070 local terms energy: -90.762067 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -284.218049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.218049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.246194 (E_RNA) where: Base-Base interactions energy: -184.542 where: short stacking energy: -96.546 Base-Backbone interact. energy: -1.083 local terms energy: -98.621208 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -282.631460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.631460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.631460 (E_RNA) where: Base-Base interactions energy: -177.087 where: short stacking energy: -92.934 Base-Backbone interact. energy: -0.437 local terms energy: -105.107366 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -291.089732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.089732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.231502 (E_RNA) where: Base-Base interactions energy: -183.519 where: short stacking energy: -108.868 Base-Backbone interact. energy: -0.035 local terms energy: -107.677878 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -27.490 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -257.491358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.491358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.574274 (E_RNA) where: Base-Base interactions energy: -160.903 where: short stacking energy: -93.689 Base-Backbone interact. energy: -0.101 local terms energy: -96.570633 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -262.997454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.997454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.136555 (E_RNA) where: Base-Base interactions energy: -168.742 where: short stacking energy: -94.847 Base-Backbone interact. energy: 0.782 local terms energy: -95.176570 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -25.558 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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -228.366852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.366852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.377189 (E_RNA) where: Base-Base interactions energy: -140.414 where: short stacking energy: -68.279 Base-Backbone interact. energy: -0.255 local terms energy: -87.708022 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -12.955 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: 56 Temperature: 1.200000 Total energy: -234.431229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.431229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.467980 (E_RNA) where: Base-Base interactions energy: -153.277 where: short stacking energy: -81.692 Base-Backbone interact. energy: -0.138 local terms energy: -81.052597 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -210.944074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.944074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.995220 (E_RNA) where: Base-Base interactions energy: -135.800 where: short stacking energy: -68.857 Base-Backbone interact. energy: -0.064 local terms energy: -75.131994 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -8.783 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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -202.745749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.745749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.012208 (E_RNA) where: Base-Base interactions energy: -126.868 where: short stacking energy: -74.404 Base-Backbone interact. energy: -0.173 local terms energy: -75.971748 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -14.844 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -194.268564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.268564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.384472 (E_RNA) where: Base-Base interactions energy: -122.118 where: short stacking energy: -67.356 Base-Backbone interact. energy: -0.095 local terms energy: -72.170994 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -285.376884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.376884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.846666 (E_RNA) where: Base-Base interactions energy: -186.101 where: short stacking energy: -102.327 Base-Backbone interact. energy: -0.030 local terms energy: -99.715245 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -25.517 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: 57 Temperature: 0.950000 Total energy: -281.923836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.923836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.943003 (E_RNA) where: Base-Base interactions energy: -171.735 where: short stacking energy: -105.275 Base-Backbone interact. energy: 0.834 local terms energy: -111.042018 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -26.380 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -266.221558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.221558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.240045 (E_RNA) where: Base-Base interactions energy: -165.912 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.141 local terms energy: -100.186711 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -248.981362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.981362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.981362 (E_RNA) where: Base-Base interactions energy: -148.736 where: short stacking energy: -86.208 Base-Backbone interact. energy: -0.363 local terms energy: -99.882820 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -252.686230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.686230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.140719 (E_RNA) where: Base-Base interactions energy: -160.562 where: short stacking energy: -85.595 Base-Backbone interact. energy: -0.161 local terms energy: -92.417568 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -21.359 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: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -254.137838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.137838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.200442 (E_RNA) where: Base-Base interactions energy: -160.137 where: short stacking energy: -92.623 Base-Backbone interact. energy: -0.216 local terms energy: -93.847274 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -24.711 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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -247.036658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.036658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.614126 (E_RNA) where: Base-Base interactions energy: -164.155 where: short stacking energy: -85.713 Base-Backbone interact. energy: -0.856 local terms energy: -82.603063 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -21.916 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: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -208.161215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.161215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.439182 (E_RNA) where: Base-Base interactions energy: -128.228 where: short stacking energy: -76.516 Base-Backbone interact. energy: -0.298 local terms energy: -79.912596 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -203.534108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.534108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.203628 (E_RNA) where: Base-Base interactions energy: -123.328 where: short stacking energy: -68.786 Base-Backbone interact. energy: -0.145 local terms energy: -80.730583 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -194.887557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.887557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.630518 (E_RNA) where: Base-Base interactions energy: -120.860 where: short stacking energy: -69.136 Base-Backbone interact. energy: -0.195 local terms energy: -74.575444 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -14.087 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: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -288.635104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.635104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.651014 (E_RNA) where: Base-Base interactions energy: -182.426 where: short stacking energy: -92.461 Base-Backbone interact. energy: -0.198 local terms energy: -106.027627 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -27.113 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -275.768651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.768651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.813322 (E_RNA) where: Base-Base interactions energy: -171.318 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.306 local terms energy: -104.190026 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -251.603465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.603465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.663961 (E_RNA) where: Base-Base interactions energy: -152.761 where: short stacking energy: -81.983 Base-Backbone interact. energy: -0.829 local terms energy: -98.073838 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -21.827 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -232.957708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.957708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.769269 (E_RNA) where: Base-Base interactions energy: -134.672 where: short stacking energy: -72.431 Base-Backbone interact. energy: -0.228 local terms energy: -98.869324 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -17.288 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -246.286053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.286053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.673992 (E_RNA) where: Base-Base interactions energy: -152.023 where: short stacking energy: -86.978 Base-Backbone interact. energy: -1.206 local terms energy: -93.445030 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -22.720 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: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -235.874963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.874963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.957664 (E_RNA) where: Base-Base interactions energy: -151.281 where: short stacking energy: -92.731 Base-Backbone interact. energy: -0.316 local terms energy: -84.360046 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -254.506089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.506089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.517205 (E_RNA) where: Base-Base interactions energy: -167.359 where: short stacking energy: -96.380 Base-Backbone interact. energy: -0.528 local terms energy: -86.631082 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -22.231 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: 58 Temperature: 1.250000 Total energy: -205.012239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.012239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.391900 (E_RNA) where: Base-Base interactions energy: -127.137 where: short stacking energy: -70.217 Base-Backbone interact. energy: -0.173 local terms energy: -78.081857 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -15.710 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -204.284331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.284331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.395535 (E_RNA) where: Base-Base interactions energy: -126.086 where: short stacking energy: -58.984 Base-Backbone interact. energy: 0.397 local terms energy: -78.706773 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -4.846 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -197.062499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.062499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.327621 (E_RNA) where: Base-Base interactions energy: -115.961 where: short stacking energy: -63.132 Base-Backbone interact. energy: -0.637 local terms energy: -80.729771 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -291.027023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.027023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.129259 (E_RNA) where: Base-Base interactions energy: -188.108 where: short stacking energy: -105.445 Base-Backbone interact. energy: -1.029 local terms energy: -101.992723 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -23.579 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: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -277.880375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.880375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.891797 (E_RNA) where: Base-Base interactions energy: -178.438 where: short stacking energy: -104.732 Base-Backbone interact. energy: 1.103 local terms energy: -100.557256 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -270.750723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.750723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.799264 (E_RNA) where: Base-Base interactions energy: -169.257 where: short stacking energy: -97.499 Base-Backbone interact. energy: -0.737 local terms energy: -100.805389 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -261.149016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.149016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.322671 (E_RNA) where: Base-Base interactions energy: -160.879 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.724 local terms energy: -99.719720 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -28.046 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -250.485400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.485400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.485400 (E_RNA) where: Base-Base interactions energy: -158.104 where: short stacking energy: -86.299 Base-Backbone interact. energy: -0.169 local terms energy: -92.212524 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -244.728340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.728340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.088701 (E_RNA) where: Base-Base interactions energy: -157.971 where: short stacking energy: -84.188 Base-Backbone interact. energy: -0.320 local terms energy: -86.797173 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -227.837228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.837228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.955921 (E_RNA) where: Base-Base interactions energy: -138.807 where: short stacking energy: -74.997 Base-Backbone interact. energy: -0.012 local terms energy: -89.136917 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -19.224 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: 59 Temperature: 1.250000 Total energy: -213.290134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.290134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.548182 (E_RNA) where: Base-Base interactions energy: -138.011 where: short stacking energy: -73.041 Base-Backbone interact. energy: 4.252 local terms energy: -79.788591 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -206.134114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.134114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.597285 (E_RNA) where: Base-Base interactions energy: -130.511 where: short stacking energy: -66.595 Base-Backbone interact. energy: -0.996 local terms energy: -75.089903 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -12.359 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: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -186.258683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.258683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.314086 (E_RNA) where: Base-Base interactions energy: -111.855 where: short stacking energy: -56.783 Base-Backbone interact. energy: -0.041 local terms energy: -74.418985 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -5.769 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: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -282.703891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.703891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.703891 (E_RNA) where: Base-Base interactions energy: -177.101 where: short stacking energy: -102.576 Base-Backbone interact. energy: -0.405 local terms energy: -105.198221 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -279.219604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.219604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.266502 (E_RNA) where: Base-Base interactions energy: -178.372 where: short stacking energy: -97.075 Base-Backbone interact. energy: 2.918 local terms energy: -103.811850 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -264.393979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.393979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.393979 (E_RNA) where: Base-Base interactions energy: -160.299 where: short stacking energy: -96.034 Base-Backbone interact. energy: -0.957 local terms energy: -103.137790 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -257.113891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.113891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.221175 (E_RNA) where: Base-Base interactions energy: -155.696 where: short stacking energy: -96.628 Base-Backbone interact. energy: -0.051 local terms energy: -101.474124 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -27.043 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -238.356364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.356364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.612975 (E_RNA) where: Base-Base interactions energy: -141.535 where: short stacking energy: -76.717 Base-Backbone interact. energy: -1.345 local terms energy: -95.732371 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -18.901 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: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -232.568574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.568574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.622973 (E_RNA) where: Base-Base interactions energy: -139.118 where: short stacking energy: -81.480 Base-Backbone interact. energy: -0.974 local terms energy: -92.530255 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -245.252012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.252012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.569939 (E_RNA) where: Base-Base interactions energy: -152.875 where: short stacking energy: -89.358 Base-Backbone interact. energy: 0.119 local terms energy: -92.813903 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -21.355 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: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -235.685630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.685630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.967386 (E_RNA) where: Base-Base interactions energy: -142.316 where: short stacking energy: -77.615 Base-Backbone interact. energy: -0.547 local terms energy: -93.104186 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -21.923 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -214.400261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.400261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.536051 (E_RNA) where: Base-Base interactions energy: -130.669 where: short stacking energy: -73.168 Base-Backbone interact. energy: -0.335 local terms energy: -83.532815 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -197.114779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.114779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.534193 (E_RNA) where: Base-Base interactions energy: -120.202 where: short stacking energy: -72.186 Base-Backbone interact. energy: -0.418 local terms energy: -76.913859 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -13.246 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: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -286.705993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.705993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.705993 (E_RNA) where: Base-Base interactions energy: -172.221 where: short stacking energy: -110.940 Base-Backbone interact. energy: -0.050 local terms energy: -114.435756 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -283.561222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.561222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.682568 (E_RNA) where: Base-Base interactions energy: -176.720 where: short stacking energy: -108.862 Base-Backbone interact. energy: -0.840 local terms energy: -106.122754 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -269.688221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.688221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.688221 (E_RNA) where: Base-Base interactions energy: -175.828 where: short stacking energy: -93.137 Base-Backbone interact. energy: -0.167 local terms energy: -93.693685 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -264.439970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.439970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.725742 (E_RNA) where: Base-Base interactions energy: -168.422 where: short stacking energy: -99.935 Base-Backbone interact. energy: -0.978 local terms energy: -95.325622 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -21.579 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: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -266.706244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.706244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.803550 (E_RNA) where: Base-Base interactions energy: -167.329 where: short stacking energy: -93.648 Base-Backbone interact. energy: -0.176 local terms energy: -99.298557 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -26.276 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -239.125165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.125165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.196634 (E_RNA) where: Base-Base interactions energy: -147.814 where: short stacking energy: -84.246 Base-Backbone interact. energy: -0.045 local terms energy: -91.337567 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -218.857164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.857164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.013962 (E_RNA) where: Base-Base interactions energy: -137.320 where: short stacking energy: -78.367 Base-Backbone interact. energy: -0.433 local terms energy: -81.261293 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -16.232 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -219.208257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.208257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.425229 (E_RNA) where: Base-Base interactions energy: -130.353 where: short stacking energy: -70.986 Base-Backbone interact. energy: -0.474 local terms energy: -88.598351 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -12.259 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: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -211.813806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.813806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.955269 (E_RNA) where: Base-Base interactions energy: -127.422 where: short stacking energy: -73.573 Base-Backbone interact. energy: -1.036 local terms energy: -84.497606 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -203.598537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.598537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.933300 (E_RNA) where: Base-Base interactions energy: -124.729 where: short stacking energy: -69.380 Base-Backbone interact. energy: 0.046 local terms energy: -79.249962 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -16.518 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: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -291.208690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.208690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.303818 (E_RNA) where: Base-Base interactions energy: -178.949 where: short stacking energy: -105.258 Base-Backbone interact. energy: -0.002 local terms energy: -112.353654 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -28.963 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -275.283379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.283379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.283379 (E_RNA) where: Base-Base interactions energy: -165.900 where: short stacking energy: -103.716 Base-Backbone interact. energy: 0.055 local terms energy: -109.439080 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -25.391 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: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -267.451265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.451265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.451265 (E_RNA) where: Base-Base interactions energy: -168.654 where: short stacking energy: -101.522 Base-Backbone interact. energy: 0.032 local terms energy: -98.828937 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -260.410640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.410640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.508146 (E_RNA) where: Base-Base interactions energy: -152.588 where: short stacking energy: -93.912 Base-Backbone interact. energy: -0.488 local terms energy: -107.431811 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -26.181 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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -238.326600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.326600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.589027 (E_RNA) where: Base-Base interactions energy: -147.720 where: short stacking energy: -83.388 Base-Backbone interact. energy: -0.186 local terms energy: -90.683309 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -19.493 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: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -237.723924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.723924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.898010 (E_RNA) where: Base-Base interactions energy: -152.846 where: short stacking energy: -87.487 Base-Backbone interact. energy: -0.068 local terms energy: -84.984602 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -233.747406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.747406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.890040 (E_RNA) where: Base-Base interactions energy: -133.907 where: short stacking energy: -82.035 Base-Backbone interact. energy: -0.100 local terms energy: -99.883157 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -15.509 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: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -209.352469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.352469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.775591 (E_RNA) where: Base-Base interactions energy: -130.185 where: short stacking energy: -67.948 Base-Backbone interact. energy: -0.217 local terms energy: -79.373189 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -14.098 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: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -213.024043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.024043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.155288 (E_RNA) where: Base-Base interactions energy: -140.148 where: short stacking energy: -63.548 Base-Backbone interact. energy: -0.624 local terms energy: -72.383042 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -5.963 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -206.301233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.301233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.353772 (E_RNA) where: Base-Base interactions energy: -119.916 where: short stacking energy: -66.598 Base-Backbone interact. energy: 1.833 local terms energy: -88.271386 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -16.171 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: 63 Temperature: 0.900000 Total energy: -299.868816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.868816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.943148 (E_RNA) where: Base-Base interactions energy: -189.894 where: short stacking energy: -115.555 Base-Backbone interact. energy: -0.712 local terms energy: -109.336764 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -283.610460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.610460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.649038 (E_RNA) where: Base-Base interactions energy: -177.683 where: short stacking energy: -109.173 Base-Backbone interact. energy: -0.568 local terms energy: -105.398787 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -272.230469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.230469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.252084 (E_RNA) where: Base-Base interactions energy: -166.020 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.027 local terms energy: -106.204711 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -242.524552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.524552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.036387 (E_RNA) where: Base-Base interactions energy: -143.384 where: short stacking energy: -80.325 Base-Backbone interact. energy: 3.253 local terms energy: -102.906161 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -21.883 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: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -246.843592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.843592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.870990 (E_RNA) where: Base-Base interactions energy: -169.464 where: short stacking energy: -98.149 Base-Backbone interact. energy: 3.032 local terms energy: -80.438818 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -234.022965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.022965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.278386 (E_RNA) where: Base-Base interactions energy: -147.900 where: short stacking energy: -70.574 Base-Backbone interact. energy: 0.738 local terms energy: -87.116115 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -16.256 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: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -243.680467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.680467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.994753 (E_RNA) where: Base-Base interactions energy: -155.669 where: short stacking energy: -92.274 Base-Backbone interact. energy: -0.318 local terms energy: -88.007278 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -23.134 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: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -213.387836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.387836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.518620 (E_RNA) where: Base-Base interactions energy: -131.961 where: short stacking energy: -72.681 Base-Backbone interact. energy: 0.425 local terms energy: -81.982879 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -12.775 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: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -207.251635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.251635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.267401 (E_RNA) where: Base-Base interactions energy: -111.978 where: short stacking energy: -53.882 Base-Backbone interact. energy: 0.687 local terms energy: -95.976705 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -209.490644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.490644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.490644 (E_RNA) where: Base-Base interactions energy: -131.659 where: short stacking energy: -65.919 Base-Backbone interact. energy: -0.203 local terms energy: -77.629008 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -294.878446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.878446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.919209 (E_RNA) where: Base-Base interactions energy: -186.790 where: short stacking energy: -112.791 Base-Backbone interact. energy: 0.803 local terms energy: -108.932336 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -275.204163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.204163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.239060 (E_RNA) where: Base-Base interactions energy: -170.598 where: short stacking energy: -105.182 Base-Backbone interact. energy: -1.090 local terms energy: -103.551066 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -252.606869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.606869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.719370 (E_RNA) where: Base-Base interactions energy: -155.082 where: short stacking energy: -87.650 Base-Backbone interact. energy: -2.115 local terms energy: -95.522607 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -22.847 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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -254.574096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.574096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.901203 (E_RNA) where: Base-Base interactions energy: -154.542 where: short stacking energy: -95.661 Base-Backbone interact. energy: 0.374 local terms energy: -100.733647 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -27.307 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: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -250.524809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.524809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.657006 (E_RNA) where: Base-Base interactions energy: -160.603 where: short stacking energy: -88.483 Base-Backbone interact. energy: -0.026 local terms energy: -90.027902 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -19.621 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -232.373330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.373330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.373330 (E_RNA) where: Base-Base interactions energy: -142.534 where: short stacking energy: -84.000 Base-Backbone interact. energy: -0.075 local terms energy: -89.765199 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -223.870782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.870782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.011517 (E_RNA) where: Base-Base interactions energy: -140.367 where: short stacking energy: -76.665 Base-Backbone interact. energy: -0.611 local terms energy: -83.033056 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -18.944 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: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -215.489342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.489342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.567373 (E_RNA) where: Base-Base interactions energy: -137.975 where: short stacking energy: -76.834 Base-Backbone interact. energy: -1.021 local terms energy: -76.571999 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -213.208885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.208885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.947212 (E_RNA) where: Base-Base interactions energy: -134.561 where: short stacking energy: -78.598 Base-Backbone interact. energy: -0.418 local terms energy: -78.967829 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -202.756529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.756529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.614665 (E_RNA) where: Base-Base interactions energy: -130.331 where: short stacking energy: -73.907 Base-Backbone interact. energy: -0.938 local terms energy: -72.345452 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -12.410 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: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -293.932110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.932110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.139485 (E_RNA) where: Base-Base interactions energy: -190.465 where: short stacking energy: -111.738 Base-Backbone interact. energy: -0.033 local terms energy: -103.642403 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -27.962 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -284.483730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.483730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.503245 (E_RNA) where: Base-Base interactions energy: -173.795 where: short stacking energy: -110.600 Base-Backbone interact. energy: -0.001 local terms energy: -110.707447 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -265.094606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.094606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.140376 (E_RNA) where: Base-Base interactions energy: -157.361 where: short stacking energy: -89.704 Base-Backbone interact. energy: -0.868 local terms energy: -106.911504 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -22.512 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -255.118831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.118831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.174035 (E_RNA) where: Base-Base interactions energy: -164.396 where: short stacking energy: -90.001 Base-Backbone interact. energy: -0.119 local terms energy: -90.658943 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -17.883 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: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -256.700795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.700795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.771189 (E_RNA) where: Base-Base interactions energy: -158.756 where: short stacking energy: -91.571 Base-Backbone interact. energy: -0.329 local terms energy: -97.686240 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -232.217142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.217142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.532982 (E_RNA) where: Base-Base interactions energy: -137.905 where: short stacking energy: -75.856 Base-Backbone interact. energy: -0.816 local terms energy: -93.811326 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -17.472 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: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -231.713981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.713981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.840032 (E_RNA) where: Base-Base interactions energy: -145.005 where: short stacking energy: -73.955 Base-Backbone interact. energy: 0.775 local terms energy: -87.610300 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -16.245 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: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -228.479249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.479249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.559098 (E_RNA) where: Base-Base interactions energy: -135.682 where: short stacking energy: -80.760 Base-Backbone interact. energy: -0.093 local terms energy: -92.784455 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -215.303782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.303782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.611452 (E_RNA) where: Base-Base interactions energy: -127.529 where: short stacking energy: -73.767 Base-Backbone interact. energy: -1.003 local terms energy: -87.079584 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -16.494 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -203.877815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.877815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.906791 (E_RNA) where: Base-Base interactions energy: -132.110 where: short stacking energy: -81.801 Base-Backbone interact. energy: 0.477 local terms energy: -73.274376 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 1.029 (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: 66 Temperature: 0.900000 Total energy: -299.262352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.262352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.290101 (E_RNA) where: Base-Base interactions energy: -181.122 where: short stacking energy: -113.829 Base-Backbone interact. energy: -0.435 local terms energy: -117.733353 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -295.649297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.649297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.707718 (E_RNA) where: Base-Base interactions energy: -188.846 where: short stacking energy: -97.291 Base-Backbone interact. energy: -0.115 local terms energy: -106.746326 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -267.001464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.084037 (E_RNA) where: Base-Base interactions energy: -161.641 where: short stacking energy: -93.976 Base-Backbone interact. energy: -0.298 local terms energy: -105.145207 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -259.236040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.236040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.419881 (E_RNA) where: Base-Base interactions energy: -159.374 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.909 local terms energy: -99.136288 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -23.199 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: 66 Temperature: 1.100000 Total energy: -256.178506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.178506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.510569 (E_RNA) where: Base-Base interactions energy: -153.290 where: short stacking energy: -95.208 Base-Backbone interact. energy: -0.931 local terms energy: -102.289227 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -24.704 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -228.934998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.934998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.934998 (E_RNA) where: Base-Base interactions energy: -143.199 where: short stacking energy: -84.908 Base-Backbone interact. energy: -0.032 local terms energy: -85.704402 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -237.927311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.927311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.050487 (E_RNA) where: Base-Base interactions energy: -143.687 where: short stacking energy: -87.291 Base-Backbone interact. energy: -0.096 local terms energy: -94.267991 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -204.423176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.423176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.505614 (E_RNA) where: Base-Base interactions energy: -137.682 where: short stacking energy: -64.844 Base-Backbone interact. energy: -0.127 local terms energy: -66.695880 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -12.142 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -218.625243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.625243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.625243 (E_RNA) where: Base-Base interactions energy: -135.953 where: short stacking energy: -74.241 Base-Backbone interact. energy: -0.262 local terms energy: -82.410011 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -215.752606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.752606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.861117 (E_RNA) where: Base-Base interactions energy: -137.871 where: short stacking energy: -73.589 Base-Backbone interact. energy: -0.005 local terms energy: -77.984892 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -4.173 tors. eta vs tors. theta energy: -17.894 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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -295.380868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.380868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.640403 (E_RNA) where: Base-Base interactions energy: -182.913 where: short stacking energy: -112.035 Base-Backbone interact. energy: -0.002 local terms energy: -112.725426 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -28.662 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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -291.258336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.258336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.335124 (E_RNA) where: Base-Base interactions energy: -190.067 where: short stacking energy: -99.843 Base-Backbone interact. energy: -0.185 local terms energy: -101.083922 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -25.876 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: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -267.800773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.800773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.863652 (E_RNA) where: Base-Base interactions energy: -167.189 where: short stacking energy: -104.366 Base-Backbone interact. energy: -0.070 local terms energy: -100.604703 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -24.454 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -237.456736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.456736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.573199 (E_RNA) where: Base-Base interactions energy: -145.594 where: short stacking energy: -74.833 Base-Backbone interact. energy: -0.411 local terms energy: -91.568249 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -16.934 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -248.524357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.524357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.541992 (E_RNA) where: Base-Base interactions energy: -156.613 where: short stacking energy: -92.322 Base-Backbone interact. energy: -0.094 local terms energy: -91.834741 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -241.451139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.451139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.856090 (E_RNA) where: Base-Base interactions energy: -150.353 where: short stacking energy: -77.936 Base-Backbone interact. energy: -0.249 local terms energy: -91.254197 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -13.216 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -223.160522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.160522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.206467 (E_RNA) where: Base-Base interactions energy: -134.223 where: short stacking energy: -77.088 Base-Backbone interact. energy: -0.086 local terms energy: -88.897621 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -207.483591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.483591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.610676 (E_RNA) where: Base-Base interactions energy: -127.772 where: short stacking energy: -69.031 Base-Backbone interact. energy: -0.633 local terms energy: -79.206176 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -16.766 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: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -187.622559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.622559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.111634 (E_RNA) where: Base-Base interactions energy: -112.969 where: short stacking energy: -63.344 Base-Backbone interact. energy: -0.215 local terms energy: -74.927752 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -13.805 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: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -171.826292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.826292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.463787 (E_RNA) where: Base-Base interactions energy: -106.252 where: short stacking energy: -58.213 Base-Backbone interact. energy: -0.466 local terms energy: -65.745396 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -7.585 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: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -298.762909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.762909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.826170 (E_RNA) where: Base-Base interactions energy: -197.420 where: short stacking energy: -96.170 Base-Backbone interact. energy: -0.387 local terms energy: -101.019611 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -21.796 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -272.304297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.304297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.670681 (E_RNA) where: Base-Base interactions energy: -174.836 where: short stacking energy: -103.229 Base-Backbone interact. energy: -0.093 local terms energy: -97.741934 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -27.453 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: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -250.672127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.672127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.764235 (E_RNA) where: Base-Base interactions energy: -152.415 where: short stacking energy: -86.631 Base-Backbone interact. energy: -1.768 local terms energy: -96.581031 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -18.834 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: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -251.025059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.025059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.226338 (E_RNA) where: Base-Base interactions energy: -155.802 where: short stacking energy: -96.078 Base-Backbone interact. energy: -0.190 local terms energy: -95.233517 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -259.388591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.388591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.467934 (E_RNA) where: Base-Base interactions energy: -159.833 where: short stacking energy: -93.952 Base-Backbone interact. energy: -0.121 local terms energy: -99.513903 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -23.692 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: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -226.850101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.850101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.049378 (E_RNA) where: Base-Base interactions energy: -143.427 where: short stacking energy: -70.044 Base-Backbone interact. energy: -0.089 local terms energy: -83.533485 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -12.553 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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -224.049826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.049826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.533291 (E_RNA) where: Base-Base interactions energy: -136.567 where: short stacking energy: -84.724 Base-Backbone interact. energy: -0.044 local terms energy: -87.922544 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -20.024 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: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -208.772962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.772962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.956611 (E_RNA) where: Base-Base interactions energy: -131.900 where: short stacking energy: -76.681 Base-Backbone interact. energy: -0.192 local terms energy: -76.863774 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -15.450 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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -175.769960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.769960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.876401 (E_RNA) where: Base-Base interactions energy: -109.700 where: short stacking energy: -64.688 Base-Backbone interact. energy: -0.249 local terms energy: -70.926785 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -159.858883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.858883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.014266 (E_RNA) where: Base-Base interactions energy: -96.390 where: short stacking energy: -50.729 Base-Backbone interact. energy: -0.338 local terms energy: -64.286315 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -10.447 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -303.721052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.721052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.737770 (E_RNA) where: Base-Base interactions energy: -190.494 where: short stacking energy: -100.527 Base-Backbone interact. energy: -0.060 local terms energy: -113.183909 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -277.211392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.211392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.535971 (E_RNA) where: Base-Base interactions energy: -174.752 where: short stacking energy: -106.666 Base-Backbone interact. energy: -0.501 local terms energy: -102.283527 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -27.593 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -282.339405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.339405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.396716 (E_RNA) where: Base-Base interactions energy: -183.820 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.082 local terms energy: -98.494524 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -24.056 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: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -249.866213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.866213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.880276 (E_RNA) where: Base-Base interactions energy: -154.034 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.328 local terms energy: -95.518783 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -241.933276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.933276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.988641 (E_RNA) where: Base-Base interactions energy: -148.639 where: short stacking energy: -87.895 Base-Backbone interact. energy: -0.296 local terms energy: -93.052976 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -16.667 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -247.194969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.194969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.364745 (E_RNA) where: Base-Base interactions energy: -149.400 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.280 local terms energy: -97.684806 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -234.431759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.431759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.458945 (E_RNA) where: Base-Base interactions energy: -141.949 where: short stacking energy: -74.193 Base-Backbone interact. energy: -0.582 local terms energy: -91.928638 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -19.088 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -217.530820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.530820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.837001 (E_RNA) where: Base-Base interactions energy: -128.763 where: short stacking energy: -72.583 Base-Backbone interact. energy: -0.800 local terms energy: -88.273756 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -17.098 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: 69 Temperature: 1.300000 Total energy: -169.924700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.924700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.312789 (E_RNA) where: Base-Base interactions energy: -96.350 where: short stacking energy: -54.092 Base-Backbone interact. energy: -0.163 local terms energy: -73.800228 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -153.882733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.882733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.500305 (E_RNA) where: Base-Base interactions energy: -84.537 where: short stacking energy: -46.370 Base-Backbone interact. energy: -0.520 local terms energy: -73.443288 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 4.618 (S_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: 70 Temperature: 0.900000 Total energy: -306.760221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.760221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.760221 (E_RNA) where: Base-Base interactions energy: -202.118 where: short stacking energy: -110.498 Base-Backbone interact. energy: -1.391 local terms energy: -103.251486 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -280.768705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.768705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.810872 (E_RNA) where: Base-Base interactions energy: -172.901 where: short stacking energy: -89.448 Base-Backbone interact. energy: -1.356 local terms energy: -106.553970 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -24.188 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -245.627527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.627527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.733483 (E_RNA) where: Base-Base interactions energy: -145.254 where: short stacking energy: -83.788 Base-Backbone interact. energy: -0.421 local terms energy: -100.058732 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -19.559 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -267.351943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.351943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.718425 (E_RNA) where: Base-Base interactions energy: -171.676 where: short stacking energy: -91.808 Base-Backbone interact. energy: -1.761 local terms energy: -94.281393 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -19.952 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: 70 Temperature: 1.100000 Total energy: -240.305710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.305710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.450795 (E_RNA) where: Base-Base interactions energy: -152.628 where: short stacking energy: -81.698 Base-Backbone interact. energy: -0.234 local terms energy: -87.588855 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -238.171406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.171406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.239586 (E_RNA) where: Base-Base interactions energy: -150.727 where: short stacking energy: -83.079 Base-Backbone interact. energy: -0.241 local terms energy: -87.272285 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -17.981 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -226.453576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.453576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.510311 (E_RNA) where: Base-Base interactions energy: -146.477 where: short stacking energy: -84.527 Base-Backbone interact. energy: 0.605 local terms energy: -81.638521 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -226.606822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.606822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.633889 (E_RNA) where: Base-Base interactions energy: -144.718 where: short stacking energy: -78.202 Base-Backbone interact. energy: -0.516 local terms energy: -81.400508 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -181.298994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.298994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.408600 (E_RNA) where: Base-Base interactions energy: -102.858 where: short stacking energy: -51.590 Base-Backbone interact. energy: -0.119 local terms energy: -78.430709 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -13.356 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: 70 Temperature: 1.350000 Total energy: -191.689037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.689037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.990166 (E_RNA) where: Base-Base interactions energy: -127.937 where: short stacking energy: -76.006 Base-Backbone interact. energy: -0.161 local terms energy: -63.891937 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -9.685 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -11.961 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: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -295.820908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.820908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.820908 (E_RNA) where: Base-Base interactions energy: -193.325 where: short stacking energy: -99.933 Base-Backbone interact. energy: -0.125 local terms energy: -102.371690 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -280.684599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.684599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.754735 (E_RNA) where: Base-Base interactions energy: -179.156 where: short stacking energy: -90.315 Base-Backbone interact. energy: -0.898 local terms energy: -100.700756 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -272.271508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.271508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.475213 (E_RNA) where: Base-Base interactions energy: -164.281 where: short stacking energy: -98.301 Base-Backbone interact. energy: -0.063 local terms energy: -108.131567 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -27.201 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: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -280.732798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.732798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.135189 (E_RNA) where: Base-Base interactions energy: -178.602 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.041 local terms energy: -102.491604 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -26.056 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -229.993484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.993484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.160413 (E_RNA) where: Base-Base interactions energy: -149.232 where: short stacking energy: -85.934 Base-Backbone interact. energy: -0.661 local terms energy: -81.267186 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -227.302942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.302942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.489783 (E_RNA) where: Base-Base interactions energy: -141.575 where: short stacking energy: -81.929 Base-Backbone interact. energy: -0.019 local terms energy: -85.895853 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -15.629 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: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -223.483567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.483567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.555699 (E_RNA) where: Base-Base interactions energy: -136.165 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.715 local terms energy: -86.675426 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -214.186368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.186368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.244192 (E_RNA) where: Base-Base interactions energy: -132.431 where: short stacking energy: -67.016 Base-Backbone interact. energy: -0.213 local terms energy: -81.600987 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -207.539066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.539066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.751758 (E_RNA) where: Base-Base interactions energy: -121.678 where: short stacking energy: -61.145 Base-Backbone interact. energy: -0.317 local terms energy: -85.757464 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -202.145737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.145737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.333295 (E_RNA) where: Base-Base interactions energy: -124.636 where: short stacking energy: -74.106 Base-Backbone interact. energy: -0.340 local terms energy: -78.356711 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -14.783 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -293.832199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.832199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.898057 (E_RNA) where: Base-Base interactions energy: -189.022 where: short stacking energy: -103.903 Base-Backbone interact. energy: -0.062 local terms energy: -104.814453 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -27.949 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: 72 Temperature: 0.950000 Total energy: -285.524089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.524089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.622864 (E_RNA) where: Base-Base interactions energy: -193.690 where: short stacking energy: -99.843 Base-Backbone interact. energy: -0.436 local terms energy: -91.496801 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -23.909 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: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -270.103671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.103671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.234088 (E_RNA) where: Base-Base interactions energy: -166.044 where: short stacking energy: -103.264 Base-Backbone interact. energy: -0.000 local terms energy: -104.189418 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -253.192926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.192926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.217708 (E_RNA) where: Base-Base interactions energy: -151.049 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.989 local terms energy: -101.180093 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -24.448 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: 72 Temperature: 1.100000 Total energy: -243.585583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.585583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.765851 (E_RNA) where: Base-Base interactions energy: -151.365 where: short stacking energy: -88.036 Base-Backbone interact. energy: -1.382 local terms energy: -91.019381 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -21.346 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -229.060890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.060890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.144244 (E_RNA) where: Base-Base interactions energy: -143.406 where: short stacking energy: -81.945 Base-Backbone interact. energy: 0.099 local terms energy: -85.837461 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -234.732438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.732438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.092740 (E_RNA) where: Base-Base interactions energy: -157.091 where: short stacking energy: -81.902 Base-Backbone interact. energy: -0.055 local terms energy: -77.947451 where: bonds (distance) C4'-P energy: -9.509 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -19.282 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: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -222.697977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.697977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.815904 (E_RNA) where: Base-Base interactions energy: -135.542 where: short stacking energy: -81.764 Base-Backbone interact. energy: -1.015 local terms energy: -86.258735 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -196.116227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.116227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.399475 (E_RNA) where: Base-Base interactions energy: -115.465 where: short stacking energy: -64.117 Base-Backbone interact. energy: -0.213 local terms energy: -80.722064 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -13.924 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: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -194.589149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.589149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.359510 (E_RNA) where: Base-Base interactions energy: -117.606 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.511 local terms energy: -78.243252 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -293.342729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.342729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.537727 (E_RNA) where: Base-Base interactions energy: -189.033 where: short stacking energy: -99.608 Base-Backbone interact. energy: -0.425 local terms energy: -104.079940 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -24.919 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -270.313532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.313532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.337628 (E_RNA) where: Base-Base interactions energy: -167.096 where: short stacking energy: -102.881 Base-Backbone interact. energy: -0.659 local terms energy: -102.582444 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -270.513443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.513443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.542600 (E_RNA) where: Base-Base interactions energy: -182.036 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.750 local terms energy: -87.756246 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -20.761 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: 73 Temperature: 1.050000 Total energy: -256.677525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.677525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.955330 (E_RNA) where: Base-Base interactions energy: -162.155 where: short stacking energy: -97.900 Base-Backbone interact. energy: -0.234 local terms energy: -94.565932 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -25.094 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -242.622009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.622009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.927289 (E_RNA) where: Base-Base interactions energy: -158.328 where: short stacking energy: -82.114 Base-Backbone interact. energy: -0.029 local terms energy: -84.569894 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -241.955890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.955890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.159059 (E_RNA) where: Base-Base interactions energy: -155.119 where: short stacking energy: -91.524 Base-Backbone interact. energy: -0.001 local terms energy: -87.039127 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -9.768 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -214.841022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.841022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.878668 (E_RNA) where: Base-Base interactions energy: -133.369 where: short stacking energy: -75.456 Base-Backbone interact. energy: -0.113 local terms energy: -81.396571 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -232.640401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.640401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.041332 (E_RNA) where: Base-Base interactions energy: -142.667 where: short stacking energy: -76.152 Base-Backbone interact. energy: 0.282 local terms energy: -90.656891 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -17.824 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: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -214.991665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.991665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.311369 (E_RNA) where: Base-Base interactions energy: -140.784 where: short stacking energy: -65.429 Base-Backbone interact. energy: -0.002 local terms energy: -74.525011 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -196.455636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.455636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.877094 (E_RNA) where: Base-Base interactions energy: -120.649 where: short stacking energy: -67.313 Base-Backbone interact. energy: -0.421 local terms energy: -75.807727 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -3.934 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -297.878950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.878950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.975954 (E_RNA) where: Base-Base interactions energy: -187.250 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.049 local terms energy: -110.676385 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -28.552 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: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -279.368067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.368067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.454697 (E_RNA) where: Base-Base interactions energy: -173.167 where: short stacking energy: -105.162 Base-Backbone interact. energy: -0.787 local terms energy: -105.500148 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -280.151936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.151936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.272630 (E_RNA) where: Base-Base interactions energy: -180.925 where: short stacking energy: -92.837 Base-Backbone interact. energy: -1.973 local terms energy: -97.374451 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -19.241 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: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -274.289194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.289194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.323241 (E_RNA) where: Base-Base interactions energy: -168.875 where: short stacking energy: -98.593 Base-Backbone interact. energy: -0.011 local terms energy: -105.436467 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -247.192576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.192576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.328149 (E_RNA) where: Base-Base interactions energy: -146.421 where: short stacking energy: -85.289 Base-Backbone interact. energy: -0.400 local terms energy: -100.506787 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -246.992679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.992679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.041175 (E_RNA) where: Base-Base interactions energy: -156.854 where: short stacking energy: -81.777 Base-Backbone interact. energy: -0.361 local terms energy: -89.826195 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -223.203001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.203001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.426651 (E_RNA) where: Base-Base interactions energy: -141.465 where: short stacking energy: -72.424 Base-Backbone interact. energy: -0.016 local terms energy: -81.945455 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -16.007 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: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -233.272931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.272931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.300843 (E_RNA) where: Base-Base interactions energy: -150.079 where: short stacking energy: -81.319 Base-Backbone interact. energy: -0.075 local terms energy: -83.147450 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -17.753 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: 74 Temperature: 1.300000 Total energy: -201.534118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.534118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.858825 (E_RNA) where: Base-Base interactions energy: -120.975 where: short stacking energy: -69.174 Base-Backbone interact. energy: 0.120 local terms energy: -81.004301 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -16.580 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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -213.431828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.431828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.653054 (E_RNA) where: Base-Base interactions energy: -137.670 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.395 local terms energy: -75.587097 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -297.571322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.571322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.588564 (E_RNA) where: Base-Base interactions energy: -186.302 where: short stacking energy: -101.795 Base-Backbone interact. energy: -0.605 local terms energy: -110.681251 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -273.585218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.585218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.669195 (E_RNA) where: Base-Base interactions energy: -167.503 where: short stacking energy: -99.813 Base-Backbone interact. energy: -0.305 local terms energy: -105.860954 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -257.352139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.352139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.517133 (E_RNA) where: Base-Base interactions energy: -155.473 where: short stacking energy: -94.828 Base-Backbone interact. energy: 0.216 local terms energy: -102.260813 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -23.483 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -260.891220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.891220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.059228 (E_RNA) where: Base-Base interactions energy: -165.315 where: short stacking energy: -99.908 Base-Backbone interact. energy: -0.050 local terms energy: -95.694777 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -25.672 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: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -245.703853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.703853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.738548 (E_RNA) where: Base-Base interactions energy: -150.337 where: short stacking energy: -82.639 Base-Backbone interact. energy: -0.282 local terms energy: -95.119405 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -19.772 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: 75 Temperature: 1.150000 Total energy: -236.746011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.746011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.914171 (E_RNA) where: Base-Base interactions energy: -149.837 where: short stacking energy: -79.201 Base-Backbone interact. energy: -0.408 local terms energy: -86.669165 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -15.961 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: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -233.672544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.672544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.948534 (E_RNA) where: Base-Base interactions energy: -141.856 where: short stacking energy: -78.725 Base-Backbone interact. energy: -0.933 local terms energy: -91.159304 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -16.259 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: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -215.760685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.760685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.054742 (E_RNA) where: Base-Base interactions energy: -141.526 where: short stacking energy: -80.280 Base-Backbone interact. energy: 0.376 local terms energy: -74.904924 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -206.610091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.610091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.658428 (E_RNA) where: Base-Base interactions energy: -127.989 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.016 local terms energy: -78.652907 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -13.896 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -211.996163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.996163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.074718 (E_RNA) where: Base-Base interactions energy: -136.444 where: short stacking energy: -67.460 Base-Backbone interact. energy: -0.243 local terms energy: -75.387175 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -13.236 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: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -294.753448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.753448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.813966 (E_RNA) where: Base-Base interactions energy: -188.394 where: short stacking energy: -120.617 Base-Backbone interact. energy: -0.635 local terms energy: -105.785503 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -33.091 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -277.704857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.704857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.776003 (E_RNA) where: Base-Base interactions energy: -173.573 where: short stacking energy: -105.267 Base-Backbone interact. energy: -0.337 local terms energy: -103.866126 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -245.286876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.286876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.595405 (E_RNA) where: Base-Base interactions energy: -155.412 where: short stacking energy: -80.272 Base-Backbone interact. energy: 0.323 local terms energy: -90.506360 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -14.267 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: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -256.345000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.345000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.304395 (E_RNA) where: Base-Base interactions energy: -154.913 where: short stacking energy: -92.772 Base-Backbone interact. energy: -1.394 local terms energy: -100.997296 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -235.030455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.030455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.804643 (E_RNA) where: Base-Base interactions energy: -142.617 where: short stacking energy: -87.056 Base-Backbone interact. energy: -0.121 local terms energy: -93.066657 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -238.140722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.140722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.400945 (E_RNA) where: Base-Base interactions energy: -157.150 where: short stacking energy: -80.291 Base-Backbone interact. energy: -0.148 local terms energy: -81.103415 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -17.092 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -225.488123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.488123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.756672 (E_RNA) where: Base-Base interactions energy: -139.290 where: short stacking energy: -80.144 Base-Backbone interact. energy: -0.005 local terms energy: -86.461418 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -230.265344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.265344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.453574 (E_RNA) where: Base-Base interactions energy: -154.717 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.147 local terms energy: -75.589216 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -204.103748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.103748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.468344 (E_RNA) where: Base-Base interactions energy: -126.529 where: short stacking energy: -66.113 Base-Backbone interact. energy: -0.068 local terms energy: -77.871352 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -184.287319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.287319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.390960 (E_RNA) where: Base-Base interactions energy: -115.248 where: short stacking energy: -65.684 Base-Backbone interact. energy: 1.383 local terms energy: -70.525811 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -9.697 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -299.129970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.129970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.154224 (E_RNA) where: Base-Base interactions energy: -187.707 where: short stacking energy: -115.518 Base-Backbone interact. energy: -0.529 local terms energy: -110.917924 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -282.191815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.191815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.257619 (E_RNA) where: Base-Base interactions energy: -181.263 where: short stacking energy: -105.696 Base-Backbone interact. energy: -0.127 local terms energy: -100.867744 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -28.231 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: 77 Temperature: 1.000000 Total energy: -265.018977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.018977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.138461 (E_RNA) where: Base-Base interactions energy: -163.748 where: short stacking energy: -85.422 Base-Backbone interact. energy: -0.301 local terms energy: -101.089921 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -23.383 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -265.370346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.370346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.484074 (E_RNA) where: Base-Base interactions energy: -164.004 where: short stacking energy: -93.699 Base-Backbone interact. energy: 0.415 local terms energy: -101.894804 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -247.356945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.356945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.422287 (E_RNA) where: Base-Base interactions energy: -155.691 where: short stacking energy: -93.144 Base-Backbone interact. energy: -0.338 local terms energy: -91.394109 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -20.971 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: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -232.745432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.745432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.763505 (E_RNA) where: Base-Base interactions energy: -143.851 where: short stacking energy: -79.443 Base-Backbone interact. energy: -0.072 local terms energy: -88.840205 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -242.193058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.193058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.193058 (E_RNA) where: Base-Base interactions energy: -148.883 where: short stacking energy: -86.402 Base-Backbone interact. energy: -0.028 local terms energy: -93.282162 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -221.944116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.944116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.032169 (E_RNA) where: Base-Base interactions energy: -140.115 where: short stacking energy: -74.700 Base-Backbone interact. energy: -0.887 local terms energy: -81.030842 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -14.597 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -200.880168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.880168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.287677 (E_RNA) where: Base-Base interactions energy: -123.533 where: short stacking energy: -67.952 Base-Backbone interact. energy: -0.251 local terms energy: -79.503365 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -205.024045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.024045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.322165 (E_RNA) where: Base-Base interactions energy: -121.612 where: short stacking energy: -63.383 Base-Backbone interact. energy: 0.050 local terms energy: -83.759773 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -15.561 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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -284.679242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.679242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.865841 (E_RNA) where: Base-Base interactions energy: -179.502 where: short stacking energy: -113.660 Base-Backbone interact. energy: 0.663 local terms energy: -106.027154 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -274.621548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.621548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.722969 (E_RNA) where: Base-Base interactions energy: -176.993 where: short stacking energy: -94.251 Base-Backbone interact. energy: -1.149 local terms energy: -96.580875 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -264.966192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.966192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.996927 (E_RNA) where: Base-Base interactions energy: -162.361 where: short stacking energy: -99.413 Base-Backbone interact. energy: -0.027 local terms energy: -102.609128 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -26.502 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -274.805613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.805613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.806307 (E_RNA) where: Base-Base interactions energy: -179.851 where: short stacking energy: -91.605 Base-Backbone interact. energy: -0.303 local terms energy: -94.652290 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -248.594813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.594813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.647395 (E_RNA) where: Base-Base interactions energy: -152.770 where: short stacking energy: -92.640 Base-Backbone interact. energy: -0.456 local terms energy: -95.421311 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -23.629 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -236.147885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.147885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.411268 (E_RNA) where: Base-Base interactions energy: -142.959 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.263 local terms energy: -93.189140 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -21.673 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: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -240.607462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.607462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.685680 (E_RNA) where: Base-Base interactions energy: -150.277 where: short stacking energy: -87.438 Base-Backbone interact. energy: -1.059 local terms energy: -89.348939 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -19.770 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: 78 Temperature: 1.250000 Total energy: -208.844452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.844452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.852128 (E_RNA) where: Base-Base interactions energy: -129.368 where: short stacking energy: -77.344 Base-Backbone interact. energy: -0.239 local terms energy: -83.245701 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 4.008 (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: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -205.909832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.909832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.012019 (E_RNA) where: Base-Base interactions energy: -124.184 where: short stacking energy: -52.957 Base-Backbone interact. energy: -0.292 local terms energy: -81.536298 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -199.986746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.986746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.751021 (E_RNA) where: Base-Base interactions energy: -133.079 where: short stacking energy: -61.387 Base-Backbone interact. energy: -0.315 local terms energy: -67.356709 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -284.122966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.122966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.355470 (E_RNA) where: Base-Base interactions energy: -174.646 where: short stacking energy: -107.849 Base-Backbone interact. energy: -0.097 local terms energy: -109.612547 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -29.845 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -274.744488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.744488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.105655 (E_RNA) where: Base-Base interactions energy: -177.147 where: short stacking energy: -100.223 Base-Backbone interact. energy: -0.167 local terms energy: -97.791767 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -21.475 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -264.063289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.063289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.389978 (E_RNA) where: Base-Base interactions energy: -161.047 where: short stacking energy: -88.847 Base-Backbone interact. energy: -0.007 local terms energy: -103.336535 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -250.530717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.530717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.868891 (E_RNA) where: Base-Base interactions energy: -155.154 where: short stacking energy: -91.281 Base-Backbone interact. energy: -1.228 local terms energy: -94.487310 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -18.760 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: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -252.953872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.953872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.953872 (E_RNA) where: Base-Base interactions energy: -164.873 where: short stacking energy: -85.978 Base-Backbone interact. energy: -0.032 local terms energy: -88.048923 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -241.533852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.533852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.779798 (E_RNA) where: Base-Base interactions energy: -144.843 where: short stacking energy: -88.238 Base-Backbone interact. energy: -0.745 local terms energy: -96.192340 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -20.119 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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -235.037271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.037271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.161750 (E_RNA) where: Base-Base interactions energy: -145.810 where: short stacking energy: -77.164 Base-Backbone interact. energy: 0.555 local terms energy: -89.907160 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -16.220 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -223.434714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.434714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.567248 (E_RNA) where: Base-Base interactions energy: -139.236 where: short stacking energy: -84.350 Base-Backbone interact. energy: -0.082 local terms energy: -84.249561 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -20.601 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -205.887643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.887643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.131506 (E_RNA) where: Base-Base interactions energy: -133.722 where: short stacking energy: -67.018 Base-Backbone interact. energy: -0.297 local terms energy: -72.112064 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -12.401 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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -196.900285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.900285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.367500 (E_RNA) where: Base-Base interactions energy: -126.015 where: short stacking energy: -71.293 Base-Backbone interact. energy: -0.168 local terms energy: -71.184708 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -9.773 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: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -277.992624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.992624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.002375 (E_RNA) where: Base-Base interactions energy: -171.902 where: short stacking energy: -99.785 Base-Backbone interact. energy: -1.194 local terms energy: -104.905591 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -286.854017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.854017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.854017 (E_RNA) where: Base-Base interactions energy: -175.900 where: short stacking energy: -104.247 Base-Backbone interact. energy: -0.810 local terms energy: -110.143393 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -275.199708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.199708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.223906 (E_RNA) where: Base-Base interactions energy: -167.059 where: short stacking energy: -113.890 Base-Backbone interact. energy: -0.647 local terms energy: -107.517495 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -249.434385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.434385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.482866 (E_RNA) where: Base-Base interactions energy: -150.865 where: short stacking energy: -88.355 Base-Backbone interact. energy: -1.103 local terms energy: -97.515489 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -19.278 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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -256.743557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.743557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.768214 (E_RNA) where: Base-Base interactions energy: -154.408 where: short stacking energy: -92.091 Base-Backbone interact. energy: -0.433 local terms energy: -101.927164 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -251.752475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.752475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.752475 (E_RNA) where: Base-Base interactions energy: -161.187 where: short stacking energy: -98.355 Base-Backbone interact. energy: -0.003 local terms energy: -90.561657 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -219.845234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.845234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.220074 (E_RNA) where: Base-Base interactions energy: -136.753 where: short stacking energy: -73.751 Base-Backbone interact. energy: -0.770 local terms energy: -82.697216 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -9.590 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: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -218.193401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.193401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.587143 (E_RNA) where: Base-Base interactions energy: -137.548 where: short stacking energy: -79.378 Base-Backbone interact. energy: -0.756 local terms energy: -80.283662 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -21.093 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -211.394164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.394164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.779509 (E_RNA) where: Base-Base interactions energy: -130.965 where: short stacking energy: -73.636 Base-Backbone interact. energy: -1.035 local terms energy: -79.779107 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -15.579 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: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -220.699146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.699146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.852309 (E_RNA) where: Base-Base interactions energy: -140.696 where: short stacking energy: -77.007 Base-Backbone interact. energy: -1.227 local terms energy: -78.929297 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -6.398 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -16.524 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: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -276.670204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.670204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.670204 (E_RNA) where: Base-Base interactions energy: -174.178 where: short stacking energy: -106.751 Base-Backbone interact. energy: -0.632 local terms energy: -101.861008 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -274.017737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.017737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.109099 (E_RNA) where: Base-Base interactions energy: -170.539 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.250 local terms energy: -103.319349 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -26.733 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: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -264.002919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.002919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.002919 (E_RNA) where: Base-Base interactions energy: -159.884 where: short stacking energy: -91.649 Base-Backbone interact. energy: 0.197 local terms energy: -104.315179 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -263.981628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.981628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.981628 (E_RNA) where: Base-Base interactions energy: -158.137 where: short stacking energy: -92.285 Base-Backbone interact. energy: -0.122 local terms energy: -105.722831 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -247.896556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.896556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.907415 (E_RNA) where: Base-Base interactions energy: -153.330 where: short stacking energy: -80.555 Base-Backbone interact. energy: -1.458 local terms energy: -93.118790 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -17.828 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: 81 Temperature: 1.150000 Total energy: -232.688629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.688629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.808374 (E_RNA) where: Base-Base interactions energy: -145.218 where: short stacking energy: -75.396 Base-Backbone interact. energy: -0.823 local terms energy: -86.767279 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -19.226 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: 81 Temperature: 1.200000 Total energy: -251.378972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.378972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.378972 (E_RNA) where: Base-Base interactions energy: -153.617 where: short stacking energy: -83.754 Base-Backbone interact. energy: -0.320 local terms energy: -97.442703 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -227.893490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.893490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.976119 (E_RNA) where: Base-Base interactions energy: -138.238 where: short stacking energy: -72.092 Base-Backbone interact. energy: -0.091 local terms energy: -89.646551 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -18.331 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: 81 Temperature: 1.300000 Total energy: -195.847693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.847693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.177729 (E_RNA) where: Base-Base interactions energy: -117.877 where: short stacking energy: -61.452 Base-Backbone interact. energy: 0.357 local terms energy: -78.657573 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -14.421 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: 81 Temperature: 1.350000 Total energy: -206.871789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.871789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.477378 (E_RNA) where: Base-Base interactions energy: -140.494 where: short stacking energy: -71.302 Base-Backbone interact. energy: -0.208 local terms energy: -66.775296 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -9.350 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -3.060 tors. eta vs tors. theta energy: -15.468 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: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -284.926807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.926807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.943941 (E_RNA) where: Base-Base interactions energy: -173.293 where: short stacking energy: -97.775 Base-Backbone interact. energy: 0.219 local terms energy: -111.869966 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -272.052777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.052777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.081182 (E_RNA) where: Base-Base interactions energy: -166.956 where: short stacking energy: -99.990 Base-Backbone interact. energy: -0.019 local terms energy: -105.106578 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -256.503084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.503084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.535093 (E_RNA) where: Base-Base interactions energy: -156.980 where: short stacking energy: -89.386 Base-Backbone interact. energy: -0.711 local terms energy: -98.844345 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -23.013 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: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -262.898482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.898482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.997395 (E_RNA) where: Base-Base interactions energy: -163.720 where: short stacking energy: -101.726 Base-Backbone interact. energy: -0.010 local terms energy: -99.266828 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -237.615383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.615383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.645227 (E_RNA) where: Base-Base interactions energy: -153.629 where: short stacking energy: -81.166 Base-Backbone interact. energy: 4.795 local terms energy: -88.811010 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -228.672388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.672388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.757372 (E_RNA) where: Base-Base interactions energy: -152.475 where: short stacking energy: -90.603 Base-Backbone interact. energy: -0.649 local terms energy: -75.634281 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -224.119408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.119408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.180358 (E_RNA) where: Base-Base interactions energy: -139.520 where: short stacking energy: -84.105 Base-Backbone interact. energy: 0.182 local terms energy: -84.842237 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -23.106 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: 82 Temperature: 1.250000 Total energy: -210.672219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.672219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.864060 (E_RNA) where: Base-Base interactions energy: -133.502 where: short stacking energy: -71.760 Base-Backbone interact. energy: -0.420 local terms energy: -76.942574 where: bonds (distance) C4'-P energy: -9.463 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -13.280 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: 82 Temperature: 1.300000 Total energy: -210.026754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.026754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.076811 (E_RNA) where: Base-Base interactions energy: -129.950 where: short stacking energy: -67.405 Base-Backbone interact. energy: -0.283 local terms energy: -79.843687 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -15.748 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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -204.172221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.172221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.401030 (E_RNA) where: Base-Base interactions energy: -124.477 where: short stacking energy: -69.556 Base-Backbone interact. energy: -0.142 local terms energy: -79.781663 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -17.026 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: 83 Temperature: 0.900000 Total energy: -288.209926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.209926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.249989 (E_RNA) where: Base-Base interactions energy: -180.755 where: short stacking energy: -109.679 Base-Backbone interact. energy: -0.610 local terms energy: -106.885176 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -292.023801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.023801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.087163 (E_RNA) where: Base-Base interactions energy: -177.511 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.033 local terms energy: -114.542811 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -31.364 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: 83 Temperature: 1.000000 Total energy: -251.299836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.299836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.471040 (E_RNA) where: Base-Base interactions energy: -157.994 where: short stacking energy: -91.820 Base-Backbone interact. energy: -0.327 local terms energy: -93.150163 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -18.732 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -259.269823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.269823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.299547 (E_RNA) where: Base-Base interactions energy: -158.827 where: short stacking energy: -93.858 Base-Backbone interact. energy: -0.019 local terms energy: -100.453724 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -266.817959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.817959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.858856 (E_RNA) where: Base-Base interactions energy: -162.821 where: short stacking energy: -97.983 Base-Backbone interact. energy: -0.200 local terms energy: -103.837664 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -27.290 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -236.925399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.925399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.457813 (E_RNA) where: Base-Base interactions energy: -150.688 where: short stacking energy: -81.919 Base-Backbone interact. energy: -0.192 local terms energy: -86.577861 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -15.729 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: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -247.438994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.438994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.507013 (E_RNA) where: Base-Base interactions energy: -158.319 where: short stacking energy: -90.377 Base-Backbone interact. energy: -0.859 local terms energy: -88.329135 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -220.057356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.057356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.117510 (E_RNA) where: Base-Base interactions energy: -143.794 where: short stacking energy: -84.541 Base-Backbone interact. energy: -1.109 local terms energy: -75.214342 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -16.974 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: 83 Temperature: 1.300000 Total energy: -213.402712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.402712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.576855 (E_RNA) where: Base-Base interactions energy: -128.360 where: short stacking energy: -69.401 Base-Backbone interact. energy: -0.446 local terms energy: -84.771074 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -11.632 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: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -188.709923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.709923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.413055 (E_RNA) where: Base-Base interactions energy: -120.348 where: short stacking energy: -67.085 Base-Backbone interact. energy: -0.843 local terms energy: -68.221176 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: 0.109 tors. eta vs tors. theta energy: -14.077 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: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -285.902554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.902554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.968358 (E_RNA) where: Base-Base interactions energy: -177.865 where: short stacking energy: -108.188 Base-Backbone interact. energy: -1.969 local terms energy: -106.134539 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -25.630 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -273.848933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.848933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.974384 (E_RNA) where: Base-Base interactions energy: -163.813 where: short stacking energy: -96.147 Base-Backbone interact. energy: -0.793 local terms energy: -109.367782 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -27.403 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: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -266.523685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.523685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.620226 (E_RNA) where: Base-Base interactions energy: -181.431 where: short stacking energy: -92.781 Base-Backbone interact. energy: -0.015 local terms energy: -85.174070 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -11.168 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -17.780 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -257.287202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.287202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.520655 (E_RNA) where: Base-Base interactions energy: -156.399 where: short stacking energy: -98.696 Base-Backbone interact. energy: -0.023 local terms energy: -101.099605 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -22.129 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -240.125130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.125130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.218529 (E_RNA) where: Base-Base interactions energy: -148.060 where: short stacking energy: -84.505 Base-Backbone interact. energy: 0.533 local terms energy: -92.691490 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -245.109964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.109964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.374624 (E_RNA) where: Base-Base interactions energy: -151.433 where: short stacking energy: -94.155 Base-Backbone interact. energy: -0.209 local terms energy: -93.733270 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -21.995 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: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -231.373341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.373341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.475565 (E_RNA) where: Base-Base interactions energy: -147.588 where: short stacking energy: -91.618 Base-Backbone interact. energy: -0.849 local terms energy: -83.038460 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -19.642 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: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -218.903452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.903452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.962275 (E_RNA) where: Base-Base interactions energy: -140.930 where: short stacking energy: -74.879 Base-Backbone interact. energy: -0.724 local terms energy: -77.308180 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -17.708 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: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -196.876196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.876196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.637108 (E_RNA) where: Base-Base interactions energy: -124.562 where: short stacking energy: -69.164 Base-Backbone interact. energy: 1.299 local terms energy: -74.373711 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -207.092458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.092458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.351600 (E_RNA) where: Base-Base interactions energy: -133.387 where: short stacking energy: -84.011 Base-Backbone interact. energy: -0.540 local terms energy: -73.424776 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -290.988665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.988665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.001886 (E_RNA) where: Base-Base interactions energy: -182.941 where: short stacking energy: -104.376 Base-Backbone interact. energy: -1.134 local terms energy: -106.926285 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -265.394015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.394015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.471619 (E_RNA) where: Base-Base interactions energy: -173.337 where: short stacking energy: -89.115 Base-Backbone interact. energy: -0.362 local terms energy: -91.773129 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -280.924392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.924392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.927082 (E_RNA) where: Base-Base interactions energy: -183.962 where: short stacking energy: -96.204 Base-Backbone interact. energy: 0.069 local terms energy: -97.033760 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -18.147 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: 85 Temperature: 1.050000 Total energy: -267.023375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.023375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.023375 (E_RNA) where: Base-Base interactions energy: -165.666 where: short stacking energy: -98.113 Base-Backbone interact. energy: -0.079 local terms energy: -101.278190 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -248.402598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.402598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.542180 (E_RNA) where: Base-Base interactions energy: -150.728 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.028 local terms energy: -97.786351 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -231.333367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.333367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.517637 (E_RNA) where: Base-Base interactions energy: -145.829 where: short stacking energy: -73.720 Base-Backbone interact. energy: -0.543 local terms energy: -85.145902 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -230.568933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.568933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.767316 (E_RNA) where: Base-Base interactions energy: -143.712 where: short stacking energy: -85.948 Base-Backbone interact. energy: -0.128 local terms energy: -86.926779 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -220.283380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.283380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.607352 (E_RNA) where: Base-Base interactions energy: -144.187 where: short stacking energy: -71.319 Base-Backbone interact. energy: -0.659 local terms energy: -75.762108 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -11.464 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: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -212.561153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.561153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.996419 (E_RNA) where: Base-Base interactions energy: -136.252 where: short stacking energy: -70.914 Base-Backbone interact. energy: -0.113 local terms energy: -76.630980 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 0.435 (S_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: 85 Temperature: 1.350000 Total energy: -186.004311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.004311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.985270 (E_RNA) where: Base-Base interactions energy: -122.879 where: short stacking energy: -77.780 Base-Backbone interact. energy: -0.060 local terms energy: -71.047198 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -280.463021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.463021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.536438 (E_RNA) where: Base-Base interactions energy: -183.765 where: short stacking energy: -100.211 Base-Backbone interact. energy: -0.023 local terms energy: -96.747912 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -21.397 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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -283.692828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.692828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.743448 (E_RNA) where: Base-Base interactions energy: -179.093 where: short stacking energy: -95.420 Base-Backbone interact. energy: -0.014 local terms energy: -104.637173 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -254.940868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.940868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.328263 (E_RNA) where: Base-Base interactions energy: -159.323 where: short stacking energy: -95.704 Base-Backbone interact. energy: 1.452 local terms energy: -97.457315 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -265.181147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.181147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.410007 (E_RNA) where: Base-Base interactions energy: -165.202 where: short stacking energy: -91.981 Base-Backbone interact. energy: -0.816 local terms energy: -99.392657 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -23.711 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: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -254.215157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.215157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.224457 (E_RNA) where: Base-Base interactions energy: -169.074 where: short stacking energy: -99.035 Base-Backbone interact. energy: -0.428 local terms energy: -84.722196 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -18.586 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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -237.281606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.281606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.743914 (E_RNA) where: Base-Base interactions energy: -149.681 where: short stacking energy: -90.361 Base-Backbone interact. energy: -0.023 local terms energy: -88.039608 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -20.371 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: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -235.812385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.812385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.837268 (E_RNA) where: Base-Base interactions energy: -135.507 where: short stacking energy: -78.107 Base-Backbone interact. energy: -0.838 local terms energy: -99.492000 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -215.592013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.592013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.702662 (E_RNA) where: Base-Base interactions energy: -134.228 where: short stacking energy: -80.042 Base-Backbone interact. energy: -0.253 local terms energy: -81.222331 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -17.164 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: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -202.359368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.359368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.579449 (E_RNA) where: Base-Base interactions energy: -129.435 where: short stacking energy: -71.354 Base-Backbone interact. energy: -0.041 local terms energy: -74.103044 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -201.744633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.744633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.016249 (E_RNA) where: Base-Base interactions energy: -126.488 where: short stacking energy: -79.834 Base-Backbone interact. energy: -0.141 local terms energy: -75.387359 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -14.893 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: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -274.692944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.692944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.078037 (E_RNA) where: Base-Base interactions energy: -176.272 where: short stacking energy: -94.510 Base-Backbone interact. energy: -0.356 local terms energy: -98.449877 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -19.227 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -283.793288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.793288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.866837 (E_RNA) where: Base-Base interactions energy: -172.652 where: short stacking energy: -90.592 Base-Backbone interact. energy: -0.139 local terms energy: -111.076108 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -25.625 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: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -272.351557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.351557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.360828 (E_RNA) where: Base-Base interactions energy: -176.899 where: short stacking energy: -94.309 Base-Backbone interact. energy: -1.231 local terms energy: -94.230842 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -21.643 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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -259.201246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.201246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.231223 (E_RNA) where: Base-Base interactions energy: -162.657 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.984 local terms energy: -95.591044 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -249.362992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.362992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.784721 (E_RNA) where: Base-Base interactions energy: -158.460 where: short stacking energy: -90.878 Base-Backbone interact. energy: 0.107 local terms energy: -91.430873 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -239.425443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.425443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.428701 (E_RNA) where: Base-Base interactions energy: -148.858 where: short stacking energy: -96.925 Base-Backbone interact. energy: -0.174 local terms energy: -91.396882 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -238.115119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.115119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.115119 (E_RNA) where: Base-Base interactions energy: -146.764 where: short stacking energy: -85.869 Base-Backbone interact. energy: -0.174 local terms energy: -91.177447 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -230.825046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.825046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.211124 (E_RNA) where: Base-Base interactions energy: -145.462 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.239 local terms energy: -85.509883 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -14.694 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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -212.863676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.863676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.929559 (E_RNA) where: Base-Base interactions energy: -137.026 where: short stacking energy: -67.116 Base-Backbone interact. energy: -0.249 local terms energy: -75.655225 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -209.687687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.687687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.149252 (E_RNA) where: Base-Base interactions energy: -124.861 where: short stacking energy: -66.490 Base-Backbone interact. energy: -0.507 local terms energy: -84.781411 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -284.868867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.868867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.884152 (E_RNA) where: Base-Base interactions energy: -180.292 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.930 local terms energy: -103.661814 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -24.697 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: 88 Temperature: 0.950000 Total energy: -286.688076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.688076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.713711 (E_RNA) where: Base-Base interactions energy: -176.679 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.370 local terms energy: -109.664762 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -26.997 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -266.377381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.377381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.481524 (E_RNA) where: Base-Base interactions energy: -165.502 where: short stacking energy: -100.766 Base-Backbone interact. energy: -0.263 local terms energy: -100.716052 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -283.377434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.377434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.733513 (E_RNA) where: Base-Base interactions energy: -179.123 where: short stacking energy: -95.371 Base-Backbone interact. energy: -0.017 local terms energy: -104.593784 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -25.504 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: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -248.865700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.865700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.997971 (E_RNA) where: Base-Base interactions energy: -146.275 where: short stacking energy: -84.552 Base-Backbone interact. energy: -0.618 local terms energy: -102.104156 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -235.619229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.619229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.777472 (E_RNA) where: Base-Base interactions energy: -141.041 where: short stacking energy: -79.797 Base-Backbone interact. energy: -0.624 local terms energy: -94.112671 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -15.951 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: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -221.306169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.306169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.359268 (E_RNA) where: Base-Base interactions energy: -133.003 where: short stacking energy: -75.215 Base-Backbone interact. energy: -1.374 local terms energy: -86.981814 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -227.964242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.964242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.054225 (E_RNA) where: Base-Base interactions energy: -138.358 where: short stacking energy: -78.477 Base-Backbone interact. energy: -1.386 local terms energy: -88.309769 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -21.499 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: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -155.133585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.133585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.266258 (E_RNA) where: Base-Base interactions energy: -82.806 where: short stacking energy: -52.195 Base-Backbone interact. energy: -1.313 local terms energy: -74.147544 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -186.949985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.949985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.014292 (E_RNA) where: Base-Base interactions energy: -111.088 where: short stacking energy: -57.927 Base-Backbone interact. energy: -0.204 local terms energy: -78.721856 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -297.258822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.258822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.288316 (E_RNA) where: Base-Base interactions energy: -192.963 where: short stacking energy: -104.107 Base-Backbone interact. energy: -0.077 local terms energy: -104.248570 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -24.874 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: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -282.818007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.818007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.821466 (E_RNA) where: Base-Base interactions energy: -177.026 where: short stacking energy: -110.825 Base-Backbone interact. energy: -0.248 local terms energy: -105.547287 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -268.973194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.973194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.994860 (E_RNA) where: Base-Base interactions energy: -167.362 where: short stacking energy: -89.498 Base-Backbone interact. energy: -0.361 local terms energy: -101.272099 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -253.227333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.227333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.235409 (E_RNA) where: Base-Base interactions energy: -162.557 where: short stacking energy: -92.783 Base-Backbone interact. energy: -0.054 local terms energy: -90.623995 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -259.844106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.844106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.994880 (E_RNA) where: Base-Base interactions energy: -165.264 where: short stacking energy: -92.939 Base-Backbone interact. energy: -0.989 local terms energy: -93.742376 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -24.681 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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -242.721573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.721573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.721573 (E_RNA) where: Base-Base interactions energy: -151.026 where: short stacking energy: -78.244 Base-Backbone interact. energy: -0.150 local terms energy: -91.545523 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -14.303 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: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -232.457486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.457486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.462376 (E_RNA) where: Base-Base interactions energy: -142.812 where: short stacking energy: -83.719 Base-Backbone interact. energy: -0.157 local terms energy: -89.493473 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -213.863640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.863640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.586368 (E_RNA) where: Base-Base interactions energy: -121.839 where: short stacking energy: -69.075 Base-Backbone interact. energy: -1.060 local terms energy: -91.687056 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -15.992 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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -199.363447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.363447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.617875 (E_RNA) where: Base-Base interactions energy: -136.789 where: short stacking energy: -74.829 Base-Backbone interact. energy: -0.434 local terms energy: -62.394311 where: bonds (distance) C4'-P energy: -9.410 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -14.763 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: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -188.786098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.786098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.273187 (E_RNA) where: Base-Base interactions energy: -121.786 where: short stacking energy: -65.887 Base-Backbone interact. energy: -0.304 local terms energy: -67.182235 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -10.277 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: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -298.568010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.568010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.750785 (E_RNA) where: Base-Base interactions energy: -193.361 where: short stacking energy: -106.346 Base-Backbone interact. energy: -0.110 local terms energy: -105.279491 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -27.199 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: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -284.575151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.575151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.591654 (E_RNA) where: Base-Base interactions energy: -182.041 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.448 local terms energy: -102.102109 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -255.714408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.714408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.811554 (E_RNA) where: Base-Base interactions energy: -164.408 where: short stacking energy: -85.918 Base-Backbone interact. energy: -0.004 local terms energy: -91.399325 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -251.397763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.397763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.551702 (E_RNA) where: Base-Base interactions energy: -155.733 where: short stacking energy: -74.688 Base-Backbone interact. energy: -0.256 local terms energy: -95.563292 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -14.180 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: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -246.198823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.198823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.318702 (E_RNA) where: Base-Base interactions energy: -153.903 where: short stacking energy: -98.244 Base-Backbone interact. energy: -0.356 local terms energy: -92.059854 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -22.326 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: 90 Temperature: 1.150000 Total energy: -230.932643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.932643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.063835 (E_RNA) where: Base-Base interactions energy: -138.458 where: short stacking energy: -76.933 Base-Backbone interact. energy: -0.109 local terms energy: -92.496497 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -15.460 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -227.325650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.325650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.598938 (E_RNA) where: Base-Base interactions energy: -137.354 where: short stacking energy: -72.416 Base-Backbone interact. energy: 0.421 local terms energy: -90.666334 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -14.282 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: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -240.306607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.306607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.545522 (E_RNA) where: Base-Base interactions energy: -145.635 where: short stacking energy: -82.138 Base-Backbone interact. energy: -0.068 local terms energy: -94.842902 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -213.983356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.983356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.385835 (E_RNA) where: Base-Base interactions energy: -126.348 where: short stacking energy: -68.341 Base-Backbone interact. energy: 0.131 local terms energy: -88.169009 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -16.251 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -197.069014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.069014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.206738 (E_RNA) where: Base-Base interactions energy: -127.575 where: short stacking energy: -71.242 Base-Backbone interact. energy: -0.150 local terms energy: -69.481621 where: bonds (distance) C4'-P energy: -6.485 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -15.460 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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -282.633429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.633429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.635555 (E_RNA) where: Base-Base interactions energy: -182.748 where: short stacking energy: -94.328 Base-Backbone interact. energy: -0.162 local terms energy: -99.725447 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -271.858769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.858769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.009306 (E_RNA) where: Base-Base interactions energy: -170.269 where: short stacking energy: -99.385 Base-Backbone interact. energy: -0.123 local terms energy: -101.617160 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -253.494781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.494781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.513286 (E_RNA) where: Base-Base interactions energy: -158.267 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.427 local terms energy: -94.818760 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -21.021 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -261.492326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.492326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.492326 (E_RNA) where: Base-Base interactions energy: -164.795 where: short stacking energy: -86.873 Base-Backbone interact. energy: -0.345 local terms energy: -96.352699 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -241.859418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.859418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.862101 (E_RNA) where: Base-Base interactions energy: -152.951 where: short stacking energy: -78.723 Base-Backbone interact. energy: -0.094 local terms energy: -88.816700 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -236.937134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.937134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.182062 (E_RNA) where: Base-Base interactions energy: -147.140 where: short stacking energy: -72.340 Base-Backbone interact. energy: 0.260 local terms energy: -90.301431 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -15.160 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -237.049007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.049007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.327308 (E_RNA) where: Base-Base interactions energy: -141.845 where: short stacking energy: -75.328 Base-Backbone interact. energy: -1.081 local terms energy: -94.401765 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -21.812 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: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -228.341484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.341484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.357062 (E_RNA) where: Base-Base interactions energy: -139.534 where: short stacking energy: -63.305 Base-Backbone interact. energy: -0.778 local terms energy: -88.044927 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -224.601399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.601399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.093032 (E_RNA) where: Base-Base interactions energy: -143.447 where: short stacking energy: -79.760 Base-Backbone interact. energy: -0.571 local terms energy: -81.074190 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -2.718 tors. eta vs tors. theta energy: -18.430 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: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -189.974755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.974755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.309294 (E_RNA) where: Base-Base interactions energy: -113.396 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.121 local terms energy: -80.792976 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 4.335 (S_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: -277.592758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.592758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.181532 (E_RNA) where: Base-Base interactions energy: -174.637 where: short stacking energy: -89.285 Base-Backbone interact. energy: -1.754 local terms energy: -101.789582 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -287.512705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.512705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.118566 (E_RNA) where: Base-Base interactions energy: -184.221 where: short stacking energy: -108.949 Base-Backbone interact. energy: -0.035 local terms energy: -103.862245 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -30.219 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: 92 Temperature: 1.000000 Total energy: -259.576186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.576186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.660600 (E_RNA) where: Base-Base interactions energy: -156.969 where: short stacking energy: -86.722 Base-Backbone interact. energy: -0.602 local terms energy: -102.089768 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -22.487 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -262.831758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.831758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.965648 (E_RNA) where: Base-Base interactions energy: -159.972 where: short stacking energy: -94.356 Base-Backbone interact. energy: -0.682 local terms energy: -102.311947 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -23.582 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: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -241.068653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.068653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.252315 (E_RNA) where: Base-Base interactions energy: -152.710 where: short stacking energy: -82.553 Base-Backbone interact. energy: -0.842 local terms energy: -87.700507 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -235.901491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.901491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.146435 (E_RNA) where: Base-Base interactions energy: -150.206 where: short stacking energy: -79.623 Base-Backbone interact. energy: 2.219 local terms energy: -88.160063 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -16.866 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: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -221.186239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.186239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.898913 (E_RNA) where: Base-Base interactions energy: -140.862 where: short stacking energy: -82.237 Base-Backbone interact. energy: -0.308 local terms energy: -82.728881 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -212.807720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.807720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.931900 (E_RNA) where: Base-Base interactions energy: -140.863 where: short stacking energy: -74.977 Base-Backbone interact. energy: -0.182 local terms energy: -71.887299 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -215.958109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.958109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.091583 (E_RNA) where: Base-Base interactions energy: -131.608 where: short stacking energy: -74.323 Base-Backbone interact. energy: -0.028 local terms energy: -84.456147 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -184.857813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.857813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.051525 (E_RNA) where: Base-Base interactions energy: -106.734 where: short stacking energy: -63.496 Base-Backbone interact. energy: -0.624 local terms energy: -79.693783 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -290.708143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.708143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.708143 (E_RNA) where: Base-Base interactions energy: -183.202 where: short stacking energy: -93.991 Base-Backbone interact. energy: -1.136 local terms energy: -106.370137 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -287.707696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.707696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.973078 (E_RNA) where: Base-Base interactions energy: -179.198 where: short stacking energy: -95.549 Base-Backbone interact. energy: -0.016 local terms energy: -108.758920 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -27.303 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: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -257.640829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.640829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.062746 (E_RNA) where: Base-Base interactions energy: -162.485 where: short stacking energy: -93.264 Base-Backbone interact. energy: -0.075 local terms energy: -95.502632 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -23.159 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -247.608670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.608670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.661087 (E_RNA) where: Base-Base interactions energy: -158.661 where: short stacking energy: -86.496 Base-Backbone interact. energy: -0.381 local terms energy: -88.619866 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -19.805 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: 93 Temperature: 1.100000 Total energy: -268.756964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.756964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.776571 (E_RNA) where: Base-Base interactions energy: -167.734 where: short stacking energy: -101.546 Base-Backbone interact. energy: -1.608 local terms energy: -99.434487 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -241.904707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.904707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.952616 (E_RNA) where: Base-Base interactions energy: -148.344 where: short stacking energy: -84.949 Base-Backbone interact. energy: -0.953 local terms energy: -92.655467 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -20.708 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -235.174694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.174694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.366407 (E_RNA) where: Base-Base interactions energy: -144.436 where: short stacking energy: -90.245 Base-Backbone interact. energy: -0.008 local terms energy: -90.922266 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -23.881 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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -216.029711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.029711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.092657 (E_RNA) where: Base-Base interactions energy: -131.691 where: short stacking energy: -71.471 Base-Backbone interact. energy: -0.609 local terms energy: -83.793106 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -196.070341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.070341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.540519 (E_RNA) where: Base-Base interactions energy: -116.356 where: short stacking energy: -61.413 Base-Backbone interact. energy: -0.152 local terms energy: -80.032168 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -168.522746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.522746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.777083 (E_RNA) where: Base-Base interactions energy: -94.711 where: short stacking energy: -49.249 Base-Backbone interact. energy: -0.301 local terms energy: -73.764919 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -286.252824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.252824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.281382 (E_RNA) where: Base-Base interactions energy: -179.294 where: short stacking energy: -98.646 Base-Backbone interact. energy: -0.408 local terms energy: -106.579573 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -24.334 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -274.676005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.676005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.821270 (E_RNA) where: Base-Base interactions energy: -172.810 where: short stacking energy: -86.607 Base-Backbone interact. energy: -0.051 local terms energy: -101.960087 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -23.939 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: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -252.238483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.238483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.278537 (E_RNA) where: Base-Base interactions energy: -155.535 where: short stacking energy: -82.456 Base-Backbone interact. energy: 3.665 local terms energy: -100.407896 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -265.369903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.369903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.700835 (E_RNA) where: Base-Base interactions energy: -161.882 where: short stacking energy: -89.383 Base-Backbone interact. energy: -0.550 local terms energy: -103.268784 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -20.872 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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -241.956466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.956466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.051588 (E_RNA) where: Base-Base interactions energy: -149.594 where: short stacking energy: -88.372 Base-Backbone interact. energy: -0.017 local terms energy: -92.439841 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -19.310 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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -245.923739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.923739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.002721 (E_RNA) where: Base-Base interactions energy: -147.040 where: short stacking energy: -88.312 Base-Backbone interact. energy: -0.207 local terms energy: -98.755448 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -19.394 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: 94 Temperature: 1.200000 Total energy: -218.814572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.814572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.123061 (E_RNA) where: Base-Base interactions energy: -140.699 where: short stacking energy: -76.054 Base-Backbone interact. energy: 0.198 local terms energy: -78.622584 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -11.798 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: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -208.707758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.707758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.111823 (E_RNA) where: Base-Base interactions energy: -123.475 where: short stacking energy: -75.538 Base-Backbone interact. energy: -0.019 local terms energy: -87.617390 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -214.715921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.715921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.067727 (E_RNA) where: Base-Base interactions energy: -137.214 where: short stacking energy: -76.183 Base-Backbone interact. energy: -0.222 local terms energy: -77.631516 where: bonds (distance) C4'-P energy: -8.986 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -164.997012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.997012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.214599 (E_RNA) where: Base-Base interactions energy: -97.719 where: short stacking energy: -52.219 Base-Backbone interact. energy: -0.866 local terms energy: -66.629540 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -4.176 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -275.122407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.122407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.122407 (E_RNA) where: Base-Base interactions energy: -172.358 where: short stacking energy: -85.667 Base-Backbone interact. energy: -0.897 local terms energy: -101.867376 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -19.640 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: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -274.371515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.371515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.448630 (E_RNA) where: Base-Base interactions energy: -166.314 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.088 local terms energy: -108.046463 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -28.724 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: 95 Temperature: 1.000000 Total energy: -259.144957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.144957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.285950 (E_RNA) where: Base-Base interactions energy: -156.020 where: short stacking energy: -95.239 Base-Backbone interact. energy: -0.340 local terms energy: -102.926046 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -242.215946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.215946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.233229 (E_RNA) where: Base-Base interactions energy: -149.272 where: short stacking energy: -83.728 Base-Backbone interact. energy: 0.226 local terms energy: -93.187233 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -16.402 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: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -243.159743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.159743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.253103 (E_RNA) where: Base-Base interactions energy: -139.045 where: short stacking energy: -82.397 Base-Backbone interact. energy: -0.668 local terms energy: -103.539650 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -242.797667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.797667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.848448 (E_RNA) where: Base-Base interactions energy: -150.351 where: short stacking energy: -84.450 Base-Backbone interact. energy: -0.779 local terms energy: -91.718056 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -19.328 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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -230.230340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.230340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.295246 (E_RNA) where: Base-Base interactions energy: -148.744 where: short stacking energy: -71.127 Base-Backbone interact. energy: -0.037 local terms energy: -81.514436 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -17.379 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -217.670234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.670234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.707521 (E_RNA) where: Base-Base interactions energy: -142.058 where: short stacking energy: -77.836 Base-Backbone interact. energy: -1.250 local terms energy: -74.399766 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -18.621 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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -212.768770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.768770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.468429 (E_RNA) where: Base-Base interactions energy: -127.630 where: short stacking energy: -83.804 Base-Backbone interact. energy: 0.202 local terms energy: -86.040538 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.700 (S_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: 95 Temperature: 1.350000 Total energy: -164.131844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.131844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.045663 (E_RNA) where: Base-Base interactions energy: -104.323 where: short stacking energy: -59.996 Base-Backbone interact. energy: -0.702 local terms energy: -61.020123 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -0.937 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -290.221076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.221076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.222189 (E_RNA) where: Base-Base interactions energy: -180.578 where: short stacking energy: -107.235 Base-Backbone interact. energy: -0.018 local terms energy: -109.626980 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -28.840 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -284.760744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.760744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.919906 (E_RNA) where: Base-Base interactions energy: -181.246 where: short stacking energy: -91.597 Base-Backbone interact. energy: -1.621 local terms energy: -102.053740 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -26.392 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -256.839661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.839661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.861069 (E_RNA) where: Base-Base interactions energy: -170.269 where: short stacking energy: -80.710 Base-Backbone interact. energy: -0.300 local terms energy: -86.292775 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -15.363 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -260.575384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.575384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.711918 (E_RNA) where: Base-Base interactions energy: -160.092 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.616 local terms energy: -100.003587 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -25.805 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: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -262.683804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.683804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.726800 (E_RNA) where: Base-Base interactions energy: -168.985 where: short stacking energy: -100.349 Base-Backbone interact. energy: -1.915 local terms energy: -91.826065 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -245.168581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.168581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.208216 (E_RNA) where: Base-Base interactions energy: -151.068 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.639 local terms energy: -93.501099 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -19.641 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: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -248.713052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.713052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.876636 (E_RNA) where: Base-Base interactions energy: -167.891 where: short stacking energy: -82.719 Base-Backbone interact. energy: 0.770 local terms energy: -81.755421 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -18.736 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: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -224.531683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.531683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.649455 (E_RNA) where: Base-Base interactions energy: -144.075 where: short stacking energy: -78.897 Base-Backbone interact. energy: -0.878 local terms energy: -79.697050 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -173.020049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.020049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.152132 (E_RNA) where: Base-Base interactions energy: -118.186 where: short stacking energy: -59.360 Base-Backbone interact. energy: -0.739 local terms energy: -54.227424 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -201.108857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.108857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.514755 (E_RNA) where: Base-Base interactions energy: -124.296 where: short stacking energy: -71.553 Base-Backbone interact. energy: -0.019 local terms energy: -77.199697 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -15.516 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: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -281.897454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.897454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.980705 (E_RNA) where: Base-Base interactions energy: -172.146 where: short stacking energy: -110.905 Base-Backbone interact. energy: -2.192 local terms energy: -107.642245 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -267.224726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.224726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.455808 (E_RNA) where: Base-Base interactions energy: -174.031 where: short stacking energy: -96.459 Base-Backbone interact. energy: 0.690 local terms energy: -94.114459 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -20.544 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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -268.560155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.560155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.683817 (E_RNA) where: Base-Base interactions energy: -161.371 where: short stacking energy: -98.939 Base-Backbone interact. energy: -0.106 local terms energy: -107.206644 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -26.345 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: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -250.354023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.354023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.554072 (E_RNA) where: Base-Base interactions energy: -148.716 where: short stacking energy: -90.764 Base-Backbone interact. energy: -0.347 local terms energy: -101.491210 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -255.462490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.462490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.504410 (E_RNA) where: Base-Base interactions energy: -164.717 where: short stacking energy: -94.120 Base-Backbone interact. energy: -0.110 local terms energy: -90.676759 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -20.186 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: 97 Temperature: 1.150000 Total energy: -231.857262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.857262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.109357 (E_RNA) where: Base-Base interactions energy: -145.852 where: short stacking energy: -78.847 Base-Backbone interact. energy: -0.716 local terms energy: -85.541961 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -17.877 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: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -223.921962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.921962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.192358 (E_RNA) where: Base-Base interactions energy: -146.384 where: short stacking energy: -80.705 Base-Backbone interact. energy: -0.220 local terms energy: -77.588547 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -10.219 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: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -220.411482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.411482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.581798 (E_RNA) where: Base-Base interactions energy: -130.867 where: short stacking energy: -82.305 Base-Backbone interact. energy: -0.219 local terms energy: -89.495131 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -173.608182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.608182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.465068 (E_RNA) where: Base-Base interactions energy: -115.752 where: short stacking energy: -65.534 Base-Backbone interact. energy: -0.602 local terms energy: -61.110678 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -190.733177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.733177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.599555 (E_RNA) where: Base-Base interactions energy: -127.543 where: short stacking energy: -65.879 Base-Backbone interact. energy: 0.335 local terms energy: -64.391677 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -3.467 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -285.795344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.795344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.963194 (E_RNA) where: Base-Base interactions energy: -171.855 where: short stacking energy: -106.294 Base-Backbone interact. energy: -0.066 local terms energy: -114.042101 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -269.088031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.088031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.159080 (E_RNA) where: Base-Base interactions energy: -168.221 where: short stacking energy: -85.492 Base-Backbone interact. energy: -0.165 local terms energy: -100.772843 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -253.673726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.673726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.690460 (E_RNA) where: Base-Base interactions energy: -165.170 where: short stacking energy: -97.487 Base-Backbone interact. energy: -0.809 local terms energy: -87.711312 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -267.394675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.394675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.554228 (E_RNA) where: Base-Base interactions energy: -162.302 where: short stacking energy: -103.468 Base-Backbone interact. energy: -0.629 local terms energy: -104.622741 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -24.282 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -255.933929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.933929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.958743 (E_RNA) where: Base-Base interactions energy: -155.279 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.079 local terms energy: -100.600521 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -231.862052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.862052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.533405 (E_RNA) where: Base-Base interactions energy: -142.236 where: short stacking energy: -78.464 Base-Backbone interact. energy: -0.306 local terms energy: -89.991961 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -245.328631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.328631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.680708 (E_RNA) where: Base-Base interactions energy: -152.351 where: short stacking energy: -91.839 Base-Backbone interact. energy: -0.003 local terms energy: -93.326552 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -23.260 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: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -212.143880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.143880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.820246 (E_RNA) where: Base-Base interactions energy: -133.291 where: short stacking energy: -71.955 Base-Backbone interact. energy: 0.158 local terms energy: -79.686725 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -7.325 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -207.280269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.280269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.453929 (E_RNA) where: Base-Base interactions energy: -118.954 where: short stacking energy: -60.745 Base-Backbone interact. energy: -0.092 local terms energy: -88.408590 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -16.169 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: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -180.457166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.457166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.748233 (E_RNA) where: Base-Base interactions energy: -113.943 where: short stacking energy: -58.697 Base-Backbone interact. energy: -0.455 local terms energy: -66.350656 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -10.048 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -13.256 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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -300.826568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.826568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.186940 (E_RNA) where: Base-Base interactions energy: -185.468 where: short stacking energy: -110.334 Base-Backbone interact. energy: -0.861 local terms energy: -114.858407 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -29.952 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: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -270.430505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.430505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.797536 (E_RNA) where: Base-Base interactions energy: -165.479 where: short stacking energy: -89.698 Base-Backbone interact. energy: -0.599 local terms energy: -104.719456 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -21.427 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: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -255.399930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.399930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.503805 (E_RNA) where: Base-Base interactions energy: -160.551 where: short stacking energy: -98.214 Base-Backbone interact. energy: -0.130 local terms energy: -94.822545 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -21.461 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: 99 Temperature: 1.050000 Total energy: -248.601288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.601288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.796833 (E_RNA) where: Base-Base interactions energy: -156.739 where: short stacking energy: -85.575 Base-Backbone interact. energy: -0.299 local terms energy: -91.758269 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -16.227 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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -259.931627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.931627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.947923 (E_RNA) where: Base-Base interactions energy: -161.808 where: short stacking energy: -92.380 Base-Backbone interact. energy: -0.103 local terms energy: -98.037585 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -242.998541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.998541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.357788 (E_RNA) where: Base-Base interactions energy: -154.845 where: short stacking energy: -98.205 Base-Backbone interact. energy: 0.338 local terms energy: -88.850726 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -22.406 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: 99 Temperature: 1.200000 Total energy: -221.260801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.260801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.400657 (E_RNA) where: Base-Base interactions energy: -132.106 where: short stacking energy: -71.193 Base-Backbone interact. energy: -0.135 local terms energy: -89.159837 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -210.365892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.365892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.164321 (E_RNA) where: Base-Base interactions energy: -119.824 where: short stacking energy: -71.210 Base-Backbone interact. energy: 0.167 local terms energy: -91.507444 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -17.826 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -203.006090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.006090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.583704 (E_RNA) where: Base-Base interactions energy: -125.583 where: short stacking energy: -76.523 Base-Backbone interact. energy: -0.165 local terms energy: -78.835819 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -12.693 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -186.613390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.613390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.835793 (E_RNA) where: Base-Base interactions energy: -120.872 where: short stacking energy: -59.081 Base-Backbone interact. energy: -0.956 local terms energy: -65.008445 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -11.344 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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -288.456208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.456208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.567943 (E_RNA) where: Base-Base interactions energy: -178.760 where: short stacking energy: -113.565 Base-Backbone interact. energy: -0.040 local terms energy: -109.767424 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -28.114 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: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -272.375856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.375856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.445732 (E_RNA) where: Base-Base interactions energy: -166.059 where: short stacking energy: -95.020 Base-Backbone interact. energy: -0.202 local terms energy: -106.184633 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -264.355895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.355895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.541429 (E_RNA) where: Base-Base interactions energy: -169.191 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.414 local terms energy: -94.936435 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -26.801 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: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -244.299928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.299928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.514618 (E_RNA) where: Base-Base interactions energy: -154.943 where: short stacking energy: -94.205 Base-Backbone interact. energy: 1.361 local terms energy: -90.932249 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -22.236 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: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -243.411076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.411076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.606859 (E_RNA) where: Base-Base interactions energy: -143.761 where: short stacking energy: -88.276 Base-Backbone interact. energy: -0.044 local terms energy: -99.802085 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -22.944 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: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -250.210561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.210561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.409675 (E_RNA) where: Base-Base interactions energy: -155.015 where: short stacking energy: -96.617 Base-Backbone interact. energy: -0.095 local terms energy: -95.299992 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -25.324 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: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -232.152497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.152497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.184414 (E_RNA) where: Base-Base interactions energy: -138.490 where: short stacking energy: -78.960 Base-Backbone interact. energy: -0.101 local terms energy: -93.593046 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -20.729 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: 100 Temperature: 1.250000 Total energy: -201.146647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.146647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.500929 (E_RNA) where: Base-Base interactions energy: -119.933 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.098 local terms energy: -81.468996 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -10.088 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: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -203.973080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.973080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.132760 (E_RNA) where: Base-Base interactions energy: -123.504 where: short stacking energy: -63.713 Base-Backbone interact. energy: 0.334 local terms energy: -80.962271 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -12.111 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -196.011323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.011323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.241764 (E_RNA) where: Base-Base interactions energy: -117.187 where: short stacking energy: -61.159 Base-Backbone interact. energy: 0.246 local terms energy: -79.300463 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -289.245114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.245114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.280422 (E_RNA) where: Base-Base interactions energy: -177.794 where: short stacking energy: -106.201 Base-Backbone interact. energy: -0.007 local terms energy: -111.479393 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -269.594439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.594439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.713182 (E_RNA) where: Base-Base interactions energy: -175.912 where: short stacking energy: -79.110 Base-Backbone interact. energy: -0.677 local terms energy: -93.125022 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -16.912 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -274.140295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.140295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.175142 (E_RNA) where: Base-Base interactions energy: -167.988 where: short stacking energy: -101.363 Base-Backbone interact. energy: -0.123 local terms energy: -106.064741 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -29.857 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: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -252.649621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.649621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.662922 (E_RNA) where: Base-Base interactions energy: -170.934 where: short stacking energy: -83.221 Base-Backbone interact. energy: -0.160 local terms energy: -81.568784 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -238.248202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.248202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.417454 (E_RNA) where: Base-Base interactions energy: -148.064 where: short stacking energy: -84.466 Base-Backbone interact. energy: -0.203 local terms energy: -90.150607 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -20.451 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -233.196465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.196465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.778965 (E_RNA) where: Base-Base interactions energy: -144.823 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.231 local terms energy: -88.724742 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -18.306 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: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -243.759190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.759190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.197539 (E_RNA) where: Base-Base interactions energy: -146.272 where: short stacking energy: -76.676 Base-Backbone interact. energy: -0.530 local terms energy: -97.396005 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -25.777 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -242.822740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.822740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.855073 (E_RNA) where: Base-Base interactions energy: -150.480 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.116 local terms energy: -92.258899 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -22.235 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: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -205.448306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.448306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.751455 (E_RNA) where: Base-Base interactions energy: -123.586 where: short stacking energy: -57.354 Base-Backbone interact. energy: -1.495 local terms energy: -80.670648 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -13.095 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -203.203080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.203080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.247149 (E_RNA) where: Base-Base interactions energy: -132.358 where: short stacking energy: -63.177 Base-Backbone interact. energy: -0.126 local terms energy: -70.763363 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -2.376 tors. eta vs tors. theta energy: -10.623 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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -294.250656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.250656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.380333 (E_RNA) where: Base-Base interactions energy: -187.210 where: short stacking energy: -96.062 Base-Backbone interact. energy: -0.496 local terms energy: -106.673935 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -22.979 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: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -275.279290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.279290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.385735 (E_RNA) where: Base-Base interactions energy: -174.973 where: short stacking energy: -99.995 Base-Backbone interact. energy: -0.176 local terms energy: -100.236542 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -22.435 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: 102 Temperature: 1.000000 Total energy: -261.465883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.465883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.492166 (E_RNA) where: Base-Base interactions energy: -174.485 where: short stacking energy: -91.478 Base-Backbone interact. energy: -0.427 local terms energy: -86.579882 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -266.909143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.909143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.909143 (E_RNA) where: Base-Base interactions energy: -161.711 where: short stacking energy: -96.220 Base-Backbone interact. energy: -0.063 local terms energy: -105.134760 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -244.912241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.912241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.032613 (E_RNA) where: Base-Base interactions energy: -150.158 where: short stacking energy: -88.906 Base-Backbone interact. energy: -0.117 local terms energy: -94.757631 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -21.753 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -232.789198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.789198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.865271 (E_RNA) where: Base-Base interactions energy: -151.047 where: short stacking energy: -86.687 Base-Backbone interact. energy: 2.037 local terms energy: -83.855436 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -236.179975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.179975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.179975 (E_RNA) where: Base-Base interactions energy: -143.062 where: short stacking energy: -83.833 Base-Backbone interact. energy: -1.412 local terms energy: -91.705741 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -231.069092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.069092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.112115 (E_RNA) where: Base-Base interactions energy: -134.271 where: short stacking energy: -74.899 Base-Backbone interact. energy: -0.670 local terms energy: -96.171032 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -16.281 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: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -216.628466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.628466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.734425 (E_RNA) where: Base-Base interactions energy: -134.129 where: short stacking energy: -74.477 Base-Backbone interact. energy: -0.138 local terms energy: -82.467674 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -162.425179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.425179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.614991 (E_RNA) where: Base-Base interactions energy: -96.865 where: short stacking energy: -59.441 Base-Backbone interact. energy: -0.694 local terms energy: -70.055930 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 5.190 (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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -297.378753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.378753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.535001 (E_RNA) where: Base-Base interactions energy: -190.367 where: short stacking energy: -97.322 Base-Backbone interact. energy: -1.561 local terms energy: -105.607193 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -275.553553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.553553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.767523 (E_RNA) where: Base-Base interactions energy: -168.128 where: short stacking energy: -93.947 Base-Backbone interact. energy: -1.024 local terms energy: -106.615004 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -22.758 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -274.605290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.605290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.693613 (E_RNA) where: Base-Base interactions energy: -169.111 where: short stacking energy: -93.672 Base-Backbone interact. energy: 1.266 local terms energy: -106.848358 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -243.068650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.068650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.258084 (E_RNA) where: Base-Base interactions energy: -141.659 where: short stacking energy: -82.088 Base-Backbone interact. energy: -1.939 local terms energy: -99.659706 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -244.835618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.835618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.859777 (E_RNA) where: Base-Base interactions energy: -147.851 where: short stacking energy: -84.170 Base-Backbone interact. energy: 0.083 local terms energy: -97.091983 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -20.296 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: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -237.808386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.808386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.827898 (E_RNA) where: Base-Base interactions energy: -141.416 where: short stacking energy: -76.502 Base-Backbone interact. energy: -0.453 local terms energy: -95.959311 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -16.849 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: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -214.583255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.583255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.188129 (E_RNA) where: Base-Base interactions energy: -127.584 where: short stacking energy: -78.762 Base-Backbone interact. energy: -0.970 local terms energy: -87.634050 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -218.120426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.120426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.189189 (E_RNA) where: Base-Base interactions energy: -137.137 where: short stacking energy: -72.132 Base-Backbone interact. energy: 0.986 local terms energy: -82.038067 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -18.277 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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -210.694090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.694090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.908809 (E_RNA) where: Base-Base interactions energy: -127.095 where: short stacking energy: -68.169 Base-Backbone interact. energy: -0.030 local terms energy: -83.782965 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -20.045 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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -189.344870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.344870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.427879 (E_RNA) where: Base-Base interactions energy: -130.777 where: short stacking energy: -67.202 Base-Backbone interact. energy: -0.299 local terms energy: -58.351220 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -12.733 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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -287.347469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.347469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.529495 (E_RNA) where: Base-Base interactions energy: -183.995 where: short stacking energy: -104.243 Base-Backbone interact. energy: 0.748 local terms energy: -104.282686 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -288.431689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.431689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.482807 (E_RNA) where: Base-Base interactions energy: -179.101 where: short stacking energy: -101.018 Base-Backbone interact. energy: -0.721 local terms energy: -108.660506 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -22.944 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: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -256.314469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.314469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.403410 (E_RNA) where: Base-Base interactions energy: -161.615 where: short stacking energy: -95.653 Base-Backbone interact. energy: -0.659 local terms energy: -94.129180 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -19.108 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: 104 Temperature: 1.050000 Total energy: -260.309656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.309656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.321235 (E_RNA) where: Base-Base interactions energy: -158.152 where: short stacking energy: -93.379 Base-Backbone interact. energy: -0.063 local terms energy: -102.106146 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -237.089583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.089583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.219129 (E_RNA) where: Base-Base interactions energy: -151.096 where: short stacking energy: -78.712 Base-Backbone interact. energy: -0.468 local terms energy: -85.655239 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -237.175934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.175934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.204411 (E_RNA) where: Base-Base interactions energy: -159.764 where: short stacking energy: -78.658 Base-Backbone interact. energy: -0.428 local terms energy: -77.012125 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -218.095017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.095017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.118251 (E_RNA) where: Base-Base interactions energy: -127.597 where: short stacking energy: -66.740 Base-Backbone interact. energy: -0.416 local terms energy: -90.104625 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -16.768 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -210.431913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.431913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.470422 (E_RNA) where: Base-Base interactions energy: -130.220 where: short stacking energy: -71.364 Base-Backbone interact. energy: -0.719 local terms energy: -79.530840 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -183.352898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.352898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.184385 (E_RNA) where: Base-Base interactions energy: -110.931 where: short stacking energy: -60.413 Base-Backbone interact. energy: 0.094 local terms energy: -73.347931 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -12.455 Dist. restrs. and SS energy: 0.831 (S_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: 104 Temperature: 1.350000 Total energy: -199.087922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.087922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.839870 (E_RNA) where: Base-Base interactions energy: -128.945 where: short stacking energy: -56.579 Base-Backbone interact. energy: -0.264 local terms energy: -70.631067 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -298.297221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.297221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.322885 (E_RNA) where: Base-Base interactions energy: -190.951 where: short stacking energy: -113.775 Base-Backbone interact. energy: 0.669 local terms energy: -108.040808 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -274.945553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.945553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.032913 (E_RNA) where: Base-Base interactions energy: -180.551 where: short stacking energy: -98.559 Base-Backbone interact. energy: -0.918 local terms energy: -93.564432 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -19.162 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -258.587297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.587297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.133116 (E_RNA) where: Base-Base interactions energy: -158.748 where: short stacking energy: -94.249 Base-Backbone interact. energy: -0.799 local terms energy: -100.585376 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -254.340331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.340331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577914 (E_RNA) where: Base-Base interactions energy: -158.838 where: short stacking energy: -86.831 Base-Backbone interact. energy: -1.206 local terms energy: -94.534658 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -22.879 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: 105 Temperature: 1.100000 Total energy: -241.932661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.932661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.165191 (E_RNA) where: Base-Base interactions energy: -144.902 where: short stacking energy: -75.180 Base-Backbone interact. energy: -0.204 local terms energy: -97.058684 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -18.029 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: 105 Temperature: 1.150000 Total energy: -237.373641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.373641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.375209 (E_RNA) where: Base-Base interactions energy: -146.011 where: short stacking energy: -85.910 Base-Backbone interact. energy: -0.474 local terms energy: -90.889940 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -218.559358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.559358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.991847 (E_RNA) where: Base-Base interactions energy: -132.898 where: short stacking energy: -70.501 Base-Backbone interact. energy: 2.025 local terms energy: -88.119630 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -13.650 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: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -225.434288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.434288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.896643 (E_RNA) where: Base-Base interactions energy: -147.383 where: short stacking energy: -90.518 Base-Backbone interact. energy: -0.101 local terms energy: -78.412221 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -18.342 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: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -211.933865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.933865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.020688 (E_RNA) where: Base-Base interactions energy: -135.753 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.823 local terms energy: -75.445362 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -12.157 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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -216.989154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.989154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.112962 (E_RNA) where: Base-Base interactions energy: -131.321 where: short stacking energy: -71.938 Base-Backbone interact. energy: -0.000 local terms energy: -85.791749 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -295.918630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.918630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.925935 (E_RNA) where: Base-Base interactions energy: -196.935 where: short stacking energy: -112.880 Base-Backbone interact. energy: 1.181 local terms energy: -100.172102 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -261.041765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.041765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.150298 (E_RNA) where: Base-Base interactions energy: -163.537 where: short stacking energy: -88.269 Base-Backbone interact. energy: -1.011 local terms energy: -96.602098 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -18.039 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: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -271.548568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.548568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.583123 (E_RNA) where: Base-Base interactions energy: -165.754 where: short stacking energy: -99.933 Base-Backbone interact. energy: -0.252 local terms energy: -105.577366 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -27.177 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: 106 Temperature: 1.050000 Total energy: -236.292337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.292337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.351139 (E_RNA) where: Base-Base interactions energy: -146.388 where: short stacking energy: -82.261 Base-Backbone interact. energy: -0.016 local terms energy: -89.946946 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -253.808350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.808350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.032055 (E_RNA) where: Base-Base interactions energy: -152.849 where: short stacking energy: -89.517 Base-Backbone interact. energy: 0.142 local terms energy: -101.324576 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -20.535 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -236.697710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.697710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.080740 (E_RNA) where: Base-Base interactions energy: -148.487 where: short stacking energy: -88.410 Base-Backbone interact. energy: -0.291 local terms energy: -88.303418 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -17.256 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -226.401598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.401598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.578348 (E_RNA) where: Base-Base interactions energy: -141.496 where: short stacking energy: -80.465 Base-Backbone interact. energy: -0.685 local terms energy: -85.397052 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 1.177 (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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -221.398295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.398295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.632869 (E_RNA) where: Base-Base interactions energy: -136.734 where: short stacking energy: -77.990 Base-Backbone interact. energy: -0.032 local terms energy: -84.866993 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -16.943 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -211.441802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.441802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.501899 (E_RNA) where: Base-Base interactions energy: -132.002 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.096 local terms energy: -79.403492 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -222.940112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.940112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.137838 (E_RNA) where: Base-Base interactions energy: -142.118 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.073 local terms energy: -80.947002 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -17.374 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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -300.880439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.880439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.921046 (E_RNA) where: Base-Base interactions energy: -196.403 where: short stacking energy: -101.819 Base-Backbone interact. energy: -0.465 local terms energy: -104.052743 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -273.526522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.526522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.526522 (E_RNA) where: Base-Base interactions energy: -167.102 where: short stacking energy: -98.212 Base-Backbone interact. energy: -0.001 local terms energy: -106.423291 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -270.881723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.881723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.926525 (E_RNA) where: Base-Base interactions energy: -182.225 where: short stacking energy: -89.670 Base-Backbone interact. energy: -0.634 local terms energy: -88.067815 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -18.210 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -260.581071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.581071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.802418 (E_RNA) where: Base-Base interactions energy: -163.246 where: short stacking energy: -99.305 Base-Backbone interact. energy: -0.063 local terms energy: -97.493278 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -249.899692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.899692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.912062 (E_RNA) where: Base-Base interactions energy: -156.763 where: short stacking energy: -87.395 Base-Backbone interact. energy: -1.621 local terms energy: -91.527879 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -239.715260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.715260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.813108 (E_RNA) where: Base-Base interactions energy: -148.703 where: short stacking energy: -88.497 Base-Backbone interact. energy: -1.681 local terms energy: -89.429123 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -21.664 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: 107 Temperature: 1.200000 Total energy: -230.038358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.038358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.134537 (E_RNA) where: Base-Base interactions energy: -141.672 where: short stacking energy: -83.110 Base-Backbone interact. energy: -0.257 local terms energy: -88.205353 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -219.983078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.983078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.041974 (E_RNA) where: Base-Base interactions energy: -137.206 where: short stacking energy: -75.111 Base-Backbone interact. energy: -0.207 local terms energy: -82.628667 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -14.098 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: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -211.662312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.662312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.724088 (E_RNA) where: Base-Base interactions energy: -127.001 where: short stacking energy: -70.904 Base-Backbone interact. energy: -0.559 local terms energy: -84.163502 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -17.611 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: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -193.705073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.705073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.912332 (E_RNA) where: Base-Base interactions energy: -127.251 where: short stacking energy: -58.716 Base-Backbone interact. energy: -0.163 local terms energy: -66.498279 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -6.505 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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -296.929763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.929763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.995330 (E_RNA) where: Base-Base interactions energy: -189.303 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.067 local terms energy: -107.624739 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -27.878 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: 108 Temperature: 0.950000 Total energy: -275.426687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.426687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.451520 (E_RNA) where: Base-Base interactions energy: -168.814 where: short stacking energy: -102.062 Base-Backbone interact. energy: -0.169 local terms energy: -106.468124 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -261.972533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.972533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.010338 (E_RNA) where: Base-Base interactions energy: -163.238 where: short stacking energy: -93.058 Base-Backbone interact. energy: 2.066 local terms energy: -100.837636 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -248.012541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.012541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.211535 (E_RNA) where: Base-Base interactions energy: -154.470 where: short stacking energy: -90.205 Base-Backbone interact. energy: 0.276 local terms energy: -94.017784 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -22.434 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: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -235.169975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.169975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.227347 (E_RNA) where: Base-Base interactions energy: -146.975 where: short stacking energy: -76.104 Base-Backbone interact. energy: -0.074 local terms energy: -88.178225 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -237.339460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.339460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.415108 (E_RNA) where: Base-Base interactions energy: -147.952 where: short stacking energy: -86.520 Base-Backbone interact. energy: -0.205 local terms energy: -89.257593 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -235.721080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.721080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.909694 (E_RNA) where: Base-Base interactions energy: -141.135 where: short stacking energy: -75.237 Base-Backbone interact. energy: -0.736 local terms energy: -94.038678 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -18.485 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: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -219.241816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.241816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.366262 (E_RNA) where: Base-Base interactions energy: -140.458 where: short stacking energy: -64.416 Base-Backbone interact. energy: 2.564 local terms energy: -81.472279 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -209.653361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.653361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.728438 (E_RNA) where: Base-Base interactions energy: -135.069 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.651 local terms energy: -74.008201 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -9.804 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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -208.898154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.898154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.001076 (E_RNA) where: Base-Base interactions energy: -127.124 where: short stacking energy: -61.609 Base-Backbone interact. energy: -0.029 local terms energy: -81.848709 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -292.366520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.366520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.601186 (E_RNA) where: Base-Base interactions energy: -191.294 where: short stacking energy: -104.717 Base-Backbone interact. energy: -1.094 local terms energy: -100.212597 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -23.803 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -278.983282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.983282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.011855 (E_RNA) where: Base-Base interactions energy: -173.062 where: short stacking energy: -101.715 Base-Backbone interact. energy: -0.346 local terms energy: -105.604334 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -26.588 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -253.575584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.575584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.575584 (E_RNA) where: Base-Base interactions energy: -163.210 where: short stacking energy: -92.281 Base-Backbone interact. energy: -0.861 local terms energy: -89.504283 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -261.284378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.284378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.484864 (E_RNA) where: Base-Base interactions energy: -162.271 where: short stacking energy: -98.234 Base-Backbone interact. energy: -0.222 local terms energy: -98.991672 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -248.702210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.702210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.916505 (E_RNA) where: Base-Base interactions energy: -150.996 where: short stacking energy: -88.521 Base-Backbone interact. energy: -0.149 local terms energy: -97.771339 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -21.790 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -249.271331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.271331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.375393 (E_RNA) where: Base-Base interactions energy: -153.513 where: short stacking energy: -99.760 Base-Backbone interact. energy: 0.258 local terms energy: -96.120657 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -24.326 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: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -225.421431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.421431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.450775 (E_RNA) where: Base-Base interactions energy: -136.489 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.014 local terms energy: -88.948104 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -18.046 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: 109 Temperature: 1.250000 Total energy: -209.383471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.383471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.902688 (E_RNA) where: Base-Base interactions energy: -134.556 where: short stacking energy: -78.838 Base-Backbone interact. energy: -0.008 local terms energy: -75.338792 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -13.899 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: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -212.991015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.991015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.004934 (E_RNA) where: Base-Base interactions energy: -138.024 where: short stacking energy: -77.647 Base-Backbone interact. energy: -0.306 local terms energy: -74.674012 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -8.008 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -202.266014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.266014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.266014 (E_RNA) where: Base-Base interactions energy: -129.388 where: short stacking energy: -66.400 Base-Backbone interact. energy: -0.392 local terms energy: -72.486350 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -288.707351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.707351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.022091 (E_RNA) where: Base-Base interactions energy: -185.166 where: short stacking energy: -96.744 Base-Backbone interact. energy: -0.867 local terms energy: -102.989461 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -23.509 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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -287.895133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.895133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.976851 (E_RNA) where: Base-Base interactions energy: -183.945 where: short stacking energy: -109.548 Base-Backbone interact. energy: -0.186 local terms energy: -103.846221 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -26.338 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -266.068517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.068517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.275413 (E_RNA) where: Base-Base interactions energy: -168.674 where: short stacking energy: -94.542 Base-Backbone interact. energy: 0.547 local terms energy: -98.149085 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -24.175 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: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -260.169025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.169025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.471810 (E_RNA) where: Base-Base interactions energy: -159.768 where: short stacking energy: -98.471 Base-Backbone interact. energy: -0.022 local terms energy: -100.682480 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -26.910 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -247.426535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.426535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.586577 (E_RNA) where: Base-Base interactions energy: -154.426 where: short stacking energy: -87.403 Base-Backbone interact. energy: 0.619 local terms energy: -93.779829 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -14.053 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: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -245.366842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.366842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.611109 (E_RNA) where: Base-Base interactions energy: -157.681 where: short stacking energy: -95.632 Base-Backbone interact. energy: -0.046 local terms energy: -87.883920 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -227.740101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.740101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.774472 (E_RNA) where: Base-Base interactions energy: -136.853 where: short stacking energy: -71.243 Base-Backbone interact. energy: -0.322 local terms energy: -90.599597 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -18.626 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: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -212.998598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.998598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.231405 (E_RNA) where: Base-Base interactions energy: -123.281 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.510 local terms energy: -89.441049 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -14.243 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: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -190.265428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.265428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.872817 (E_RNA) where: Base-Base interactions energy: -121.793 where: short stacking energy: -69.217 Base-Backbone interact. energy: -0.347 local terms energy: -68.732573 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -7.353 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -210.275850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.275850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.400176 (E_RNA) where: Base-Base interactions energy: -129.758 where: short stacking energy: -74.131 Base-Backbone interact. energy: -0.873 local terms energy: -79.768484 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -304.062556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.062556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.077540 (E_RNA) where: Base-Base interactions energy: -197.611 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.826 local terms energy: -105.640497 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -279.391047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.391047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.492428 (E_RNA) where: Base-Base interactions energy: -177.499 where: short stacking energy: -92.787 Base-Backbone interact. energy: -0.142 local terms energy: -101.851351 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -269.736740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.736740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.748554 (E_RNA) where: Base-Base interactions energy: -172.609 where: short stacking energy: -94.731 Base-Backbone interact. energy: -0.749 local terms energy: -96.390830 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -23.410 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: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -240.043432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.043432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.857141 (E_RNA) where: Base-Base interactions energy: -157.887 where: short stacking energy: -91.174 Base-Backbone interact. energy: 0.978 local terms energy: -83.947541 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -245.954241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.954241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.014688 (E_RNA) where: Base-Base interactions energy: -152.238 where: short stacking energy: -93.974 Base-Backbone interact. energy: -0.697 local terms energy: -93.079078 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -19.165 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: 111 Temperature: 1.150000 Total energy: -245.171152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.171152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.753927 (E_RNA) where: Base-Base interactions energy: -151.609 where: short stacking energy: -88.799 Base-Backbone interact. energy: 0.997 local terms energy: -95.141662 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -20.138 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: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -234.533885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.533885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.588942 (E_RNA) where: Base-Base interactions energy: -144.246 where: short stacking energy: -78.155 Base-Backbone interact. energy: -0.042 local terms energy: -90.300399 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -219.315644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.315644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.509733 (E_RNA) where: Base-Base interactions energy: -124.657 where: short stacking energy: -64.611 Base-Backbone interact. energy: -0.248 local terms energy: -94.604354 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -19.716 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: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -202.876151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.876151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.895522 (E_RNA) where: Base-Base interactions energy: -129.365 where: short stacking energy: -62.417 Base-Backbone interact. energy: 0.593 local terms energy: -74.123554 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -14.264 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: 111 Temperature: 1.350000 Total energy: -200.975752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.975752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.042777 (E_RNA) where: Base-Base interactions energy: -135.361 where: short stacking energy: -73.278 Base-Backbone interact. energy: -0.123 local terms energy: -65.559252 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -307.787110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.787110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.843490 (E_RNA) where: Base-Base interactions energy: -202.628 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.713 local terms energy: -104.503276 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -290.551927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.551927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.614512 (E_RNA) where: Base-Base interactions energy: -188.145 where: short stacking energy: -93.875 Base-Backbone interact. energy: -0.144 local terms energy: -102.325352 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -21.604 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: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -284.620718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.620718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.273127 (E_RNA) where: Base-Base interactions energy: -186.095 where: short stacking energy: -115.871 Base-Backbone interact. energy: -0.028 local terms energy: -99.149926 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -29.516 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: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -260.629273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.629273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.643918 (E_RNA) where: Base-Base interactions energy: -171.035 where: short stacking energy: -93.174 Base-Backbone interact. energy: 1.889 local terms energy: -91.498195 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -22.979 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: 112 Temperature: 1.100000 Total energy: -240.278856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.278856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.326868 (E_RNA) where: Base-Base interactions energy: -152.677 where: short stacking energy: -86.071 Base-Backbone interact. energy: -0.054 local terms energy: -87.595517 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -233.717963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.717963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.015671 (E_RNA) where: Base-Base interactions energy: -146.376 where: short stacking energy: -84.272 Base-Backbone interact. energy: -1.247 local terms energy: -86.392749 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -20.333 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: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -239.806496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.806496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.862667 (E_RNA) where: Base-Base interactions energy: -149.306 where: short stacking energy: -82.494 Base-Backbone interact. energy: -0.056 local terms energy: -90.500671 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -215.729530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.729530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.986507 (E_RNA) where: Base-Base interactions energy: -128.931 where: short stacking energy: -74.302 Base-Backbone interact. energy: -0.178 local terms energy: -86.877590 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -17.409 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: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -201.824408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.824408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.899099 (E_RNA) where: Base-Base interactions energy: -121.292 where: short stacking energy: -65.470 Base-Backbone interact. energy: -0.167 local terms energy: -80.440209 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -16.119 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: 112 Temperature: 1.350000 Total energy: -178.894929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.894929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.610497 (E_RNA) where: Base-Base interactions energy: -113.899 where: short stacking energy: -62.351 Base-Backbone interact. energy: -0.355 local terms energy: -66.356730 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -2.614 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -293.184895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.184895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.250969 (E_RNA) where: Base-Base interactions energy: -193.277 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.195 local terms energy: -99.778639 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -291.989305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.989305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.100503 (E_RNA) where: Base-Base interactions energy: -177.651 where: short stacking energy: -112.013 Base-Backbone interact. energy: 0.088 local terms energy: -114.537662 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -30.582 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: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -269.803710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.803710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.805600 (E_RNA) where: Base-Base interactions energy: -169.905 where: short stacking energy: -87.295 Base-Backbone interact. energy: -0.237 local terms energy: -99.663475 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -25.470 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: 113 Temperature: 1.050000 Total energy: -250.752539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.752539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.021961 (E_RNA) where: Base-Base interactions energy: -152.405 where: short stacking energy: -89.375 Base-Backbone interact. energy: -0.193 local terms energy: -98.423974 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -22.132 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -263.333538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.333538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.537827 (E_RNA) where: Base-Base interactions energy: -164.547 where: short stacking energy: -99.907 Base-Backbone interact. energy: -0.001 local terms energy: -98.990002 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -26.562 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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -232.420447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.420447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.456488 (E_RNA) where: Base-Base interactions energy: -141.303 where: short stacking energy: -81.312 Base-Backbone interact. energy: -0.206 local terms energy: -90.946963 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -18.567 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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -240.269570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.269570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.520594 (E_RNA) where: Base-Base interactions energy: -142.855 where: short stacking energy: -80.816 Base-Backbone interact. energy: -1.511 local terms energy: -96.155096 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -197.620974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.620974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.628601 (E_RNA) where: Base-Base interactions energy: -124.891 where: short stacking energy: -59.844 Base-Backbone interact. energy: 0.692 local terms energy: -73.429517 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -191.395339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.395339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.574961 (E_RNA) where: Base-Base interactions energy: -115.016 where: short stacking energy: -62.980 Base-Backbone interact. energy: -0.677 local terms energy: -76.881867 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -166.603815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.603815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.366379 (E_RNA) where: Base-Base interactions energy: -104.195 where: short stacking energy: -66.215 Base-Backbone interact. energy: -0.583 local terms energy: -67.588732 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -298.357552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.357552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.357552 (E_RNA) where: Base-Base interactions energy: -195.086 where: short stacking energy: -99.790 Base-Backbone interact. energy: -1.002 local terms energy: -102.269845 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -283.338290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.338290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.419438 (E_RNA) where: Base-Base interactions energy: -181.494 where: short stacking energy: -98.072 Base-Backbone interact. energy: -2.385 local terms energy: -99.540635 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -23.603 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -267.094089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.094089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.129530 (E_RNA) where: Base-Base interactions energy: -168.294 where: short stacking energy: -100.577 Base-Backbone interact. energy: -0.001 local terms energy: -98.835097 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -267.625813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.625813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.733436 (E_RNA) where: Base-Base interactions energy: -165.296 where: short stacking energy: -100.351 Base-Backbone interact. energy: -0.209 local terms energy: -102.228932 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -25.681 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -239.765986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.765986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.913381 (E_RNA) where: Base-Base interactions energy: -145.208 where: short stacking energy: -89.153 Base-Backbone interact. energy: -0.764 local terms energy: -93.941261 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -250.602716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.602716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.823820 (E_RNA) where: Base-Base interactions energy: -160.208 where: short stacking energy: -87.837 Base-Backbone interact. energy: 0.133 local terms energy: -90.747983 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -21.264 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: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -219.321625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.321625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.537381 (E_RNA) where: Base-Base interactions energy: -135.221 where: short stacking energy: -79.043 Base-Backbone interact. energy: -1.025 local terms energy: -83.291755 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -12.944 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: 114 Temperature: 1.250000 Total energy: -226.763776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.763776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.785736 (E_RNA) where: Base-Base interactions energy: -147.229 where: short stacking energy: -88.069 Base-Backbone interact. energy: -0.114 local terms energy: -79.442011 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -179.817386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.817386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.277233 (E_RNA) where: Base-Base interactions energy: -111.187 where: short stacking energy: -50.667 Base-Backbone interact. energy: -0.299 local terms energy: -68.791678 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -7.333 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: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -209.184243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.184243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.582043 (E_RNA) where: Base-Base interactions energy: -124.727 where: short stacking energy: -70.801 Base-Backbone interact. energy: -0.305 local terms energy: -84.550126 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -14.060 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: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -290.475695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.475695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.512269 (E_RNA) where: Base-Base interactions energy: -180.393 where: short stacking energy: -88.962 Base-Backbone interact. energy: -0.014 local terms energy: -110.104827 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -26.359 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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -276.564845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.564845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.821971 (E_RNA) where: Base-Base interactions energy: -173.670 where: short stacking energy: -105.685 Base-Backbone interact. energy: -0.054 local terms energy: -103.097751 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -29.970 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -272.003339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.003339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.051142 (E_RNA) where: Base-Base interactions energy: -165.686 where: short stacking energy: -103.629 Base-Backbone interact. energy: 0.004 local terms energy: -106.368462 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -257.742800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.742800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.822216 (E_RNA) where: Base-Base interactions energy: -160.406 where: short stacking energy: -106.127 Base-Backbone interact. energy: -0.033 local terms energy: -97.383025 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -26.685 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: 115 Temperature: 1.100000 Total energy: -252.948501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.948501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.078727 (E_RNA) where: Base-Base interactions energy: -164.503 where: short stacking energy: -96.748 Base-Backbone interact. energy: -0.037 local terms energy: -88.539183 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -230.165753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.165753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.357581 (E_RNA) where: Base-Base interactions energy: -150.209 where: short stacking energy: -85.831 Base-Backbone interact. energy: -0.023 local terms energy: -80.126508 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -17.784 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -218.557609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.557609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.734234 (E_RNA) where: Base-Base interactions energy: -139.845 where: short stacking energy: -74.915 Base-Backbone interact. energy: -0.268 local terms energy: -78.620542 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -16.777 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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -215.647544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.647544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.649722 (E_RNA) where: Base-Base interactions energy: -127.744 where: short stacking energy: -64.138 Base-Backbone interact. energy: 0.527 local terms energy: -88.432766 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -168.192721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.192721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.878212 (E_RNA) where: Base-Base interactions energy: -107.636 where: short stacking energy: -65.062 Base-Backbone interact. energy: -0.791 local terms energy: -60.451802 where: bonds (distance) C4'-P energy: -7.857 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -3.850 tors. eta vs tors. theta energy: -16.399 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: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -187.750182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.750182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.020114 (E_RNA) where: Base-Base interactions energy: -109.637 where: short stacking energy: -66.898 Base-Backbone interact. energy: -0.072 local terms energy: -78.311645 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -290.191347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.191347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.364309 (E_RNA) where: Base-Base interactions energy: -186.515 where: short stacking energy: -94.112 Base-Backbone interact. energy: -0.619 local terms energy: -103.230602 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -273.920125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.920125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.920125 (E_RNA) where: Base-Base interactions energy: -174.199 where: short stacking energy: -106.049 Base-Backbone interact. energy: -0.646 local terms energy: -99.075066 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -256.743351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.743351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.963813 (E_RNA) where: Base-Base interactions energy: -157.998 where: short stacking energy: -94.719 Base-Backbone interact. energy: 1.379 local terms energy: -100.344403 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -21.730 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -260.137148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.137148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.812758 (E_RNA) where: Base-Base interactions energy: -161.390 where: short stacking energy: -96.626 Base-Backbone interact. energy: -0.298 local terms energy: -99.124238 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -227.229890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.229890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.874493 (E_RNA) where: Base-Base interactions energy: -136.991 where: short stacking energy: -73.247 Base-Backbone interact. energy: -1.339 local terms energy: -89.545413 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -18.559 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: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -241.063155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.063155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.354426 (E_RNA) where: Base-Base interactions energy: -146.252 where: short stacking energy: -81.036 Base-Backbone interact. energy: -0.052 local terms energy: -95.050930 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -21.522 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: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -226.204870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.204870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.293556 (E_RNA) where: Base-Base interactions energy: -139.328 where: short stacking energy: -77.757 Base-Backbone interact. energy: -0.027 local terms energy: -86.938849 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -15.567 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: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -207.824547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.824547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.117265 (E_RNA) where: Base-Base interactions energy: -133.928 where: short stacking energy: -81.037 Base-Backbone interact. energy: 0.680 local terms energy: -74.869291 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -16.128 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: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -218.801002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.801002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.006657 (E_RNA) where: Base-Base interactions energy: -133.538 where: short stacking energy: -77.068 Base-Backbone interact. energy: -0.326 local terms energy: -85.142371 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -16.681 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: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -185.191673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.191673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.044062 (E_RNA) where: Base-Base interactions energy: -123.559 where: short stacking energy: -78.807 Base-Backbone interact. energy: -0.178 local terms energy: -62.307526 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -11.449 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -295.412173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.412173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.625708 (E_RNA) where: Base-Base interactions energy: -191.478 where: short stacking energy: -105.454 Base-Backbone interact. energy: -0.210 local terms energy: -103.937388 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -13.991 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -276.509167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.509167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.614742 (E_RNA) where: Base-Base interactions energy: -180.864 where: short stacking energy: -99.550 Base-Backbone interact. energy: -0.217 local terms energy: -95.533751 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -23.235 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -265.738440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.738440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.039055 (E_RNA) where: Base-Base interactions energy: -165.633 where: short stacking energy: -96.938 Base-Backbone interact. energy: -0.288 local terms energy: -100.117314 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -22.178 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -236.571689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.571689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.791699 (E_RNA) where: Base-Base interactions energy: -144.786 where: short stacking energy: -76.485 Base-Backbone interact. energy: -1.000 local terms energy: -91.005200 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -15.136 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: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -255.406624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.406624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.562560 (E_RNA) where: Base-Base interactions energy: -151.910 where: short stacking energy: -86.844 Base-Backbone interact. energy: -0.617 local terms energy: -103.035034 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -23.083 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -236.695279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.695279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.777255 (E_RNA) where: Base-Base interactions energy: -142.732 where: short stacking energy: -83.385 Base-Backbone interact. energy: -0.454 local terms energy: -93.590828 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -21.982 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: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -216.617506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.617506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.902910 (E_RNA) where: Base-Base interactions energy: -148.667 where: short stacking energy: -80.441 Base-Backbone interact. energy: 0.216 local terms energy: -68.451331 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -12.467 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -209.442468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.442468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.569072 (E_RNA) where: Base-Base interactions energy: -141.905 where: short stacking energy: -76.848 Base-Backbone interact. energy: 0.959 local terms energy: -68.623156 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -15.068 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: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -206.332844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.332844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.351086 (E_RNA) where: Base-Base interactions energy: -131.961 where: short stacking energy: -79.034 Base-Backbone interact. energy: 0.163 local terms energy: -74.553101 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -17.319 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: 117 Temperature: 1.350000 Total energy: -192.622377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.622377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.776461 (E_RNA) where: Base-Base interactions energy: -127.664 where: short stacking energy: -69.926 Base-Backbone interact. energy: 2.361 local terms energy: -67.473905 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -16.607 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: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -296.935993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.935993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.982645 (E_RNA) where: Base-Base interactions energy: -186.178 where: short stacking energy: -108.830 Base-Backbone interact. energy: 0.363 local terms energy: -111.167165 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -283.772726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.772726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.864700 (E_RNA) where: Base-Base interactions energy: -181.346 where: short stacking energy: -87.414 Base-Backbone interact. energy: -0.927 local terms energy: -101.591323 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -22.478 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: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -251.581052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.581052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.842107 (E_RNA) where: Base-Base interactions energy: -161.186 where: short stacking energy: -99.708 Base-Backbone interact. energy: -0.035 local terms energy: -90.621314 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -25.456 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: 118 Temperature: 1.050000 Total energy: -256.186542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.186542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.280224 (E_RNA) where: Base-Base interactions energy: -157.700 where: short stacking energy: -95.221 Base-Backbone interact. energy: -0.948 local terms energy: -97.631603 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -248.953909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.953909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.969868 (E_RNA) where: Base-Base interactions energy: -157.479 where: short stacking energy: -91.783 Base-Backbone interact. energy: -0.818 local terms energy: -90.672974 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -235.572900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.572900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.715358 (E_RNA) where: Base-Base interactions energy: -153.732 where: short stacking energy: -81.573 Base-Backbone interact. energy: -0.300 local terms energy: -81.683709 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -15.918 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: 118 Temperature: 1.200000 Total energy: -229.245048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.245048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.530064 (E_RNA) where: Base-Base interactions energy: -150.584 where: short stacking energy: -82.720 Base-Backbone interact. energy: -0.665 local terms energy: -78.281188 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -10.139 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -20.466 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: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -197.681171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.681171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.999761 (E_RNA) where: Base-Base interactions energy: -126.334 where: short stacking energy: -67.309 Base-Backbone interact. energy: -0.822 local terms energy: -71.843544 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -173.473071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.473071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.840259 (E_RNA) where: Base-Base interactions energy: -101.879 where: short stacking energy: -61.671 Base-Backbone interact. energy: 1.422 local terms energy: -73.382909 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -7.301 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -190.963528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.963528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.212859 (E_RNA) where: Base-Base interactions energy: -111.321 where: short stacking energy: -58.530 Base-Backbone interact. energy: -0.311 local terms energy: -80.580927 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -282.653557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.653557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.862626 (E_RNA) where: Base-Base interactions energy: -176.009 where: short stacking energy: -92.106 Base-Backbone interact. energy: -0.201 local terms energy: -106.652492 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -280.621489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.621489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.928708 (E_RNA) where: Base-Base interactions energy: -192.220 where: short stacking energy: -95.891 Base-Backbone interact. energy: -0.208 local terms energy: -88.500253 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -17.802 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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -278.269709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.269709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.314135 (E_RNA) where: Base-Base interactions energy: -171.236 where: short stacking energy: -102.168 Base-Backbone interact. energy: -0.209 local terms energy: -106.869476 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -253.758702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.758702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.810382 (E_RNA) where: Base-Base interactions energy: -153.076 where: short stacking energy: -85.233 Base-Backbone interact. energy: -0.198 local terms energy: -100.536048 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -244.404367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.404367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.404367 (E_RNA) where: Base-Base interactions energy: -155.116 where: short stacking energy: -89.163 Base-Backbone interact. energy: -0.524 local terms energy: -88.763800 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -229.563221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.563221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.600271 (E_RNA) where: Base-Base interactions energy: -146.522 where: short stacking energy: -64.140 Base-Backbone interact. energy: -1.250 local terms energy: -81.828010 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -11.020 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: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -215.857268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.857268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.428131 (E_RNA) where: Base-Base interactions energy: -134.800 where: short stacking energy: -78.737 Base-Backbone interact. energy: -0.803 local terms energy: -80.824850 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -13.464 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: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -198.681736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.681736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.021714 (E_RNA) where: Base-Base interactions energy: -127.948 where: short stacking energy: -73.387 Base-Backbone interact. energy: -0.223 local terms energy: -70.850601 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -14.291 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -224.518196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.518196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.596451 (E_RNA) where: Base-Base interactions energy: -132.936 where: short stacking energy: -72.526 Base-Backbone interact. energy: -1.014 local terms energy: -90.646519 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -14.219 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: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -198.122693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.122693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.242593 (E_RNA) where: Base-Base interactions energy: -123.744 where: short stacking energy: -66.739 Base-Backbone interact. energy: -0.066 local terms energy: -74.432964 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -291.669238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.669238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.736311 (E_RNA) where: Base-Base interactions energy: -189.401 where: short stacking energy: -106.455 Base-Backbone interact. energy: -0.557 local terms energy: -101.778756 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -294.839273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.839273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.939703 (E_RNA) where: Base-Base interactions energy: -190.566 where: short stacking energy: -112.157 Base-Backbone interact. energy: -0.102 local terms energy: -104.272500 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -271.581024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.581024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.710801 (E_RNA) where: Base-Base interactions energy: -171.942 where: short stacking energy: -98.892 Base-Backbone interact. energy: -0.297 local terms energy: -99.472124 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -22.483 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: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -271.142909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.142909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.446191 (E_RNA) where: Base-Base interactions energy: -166.830 where: short stacking energy: -101.028 Base-Backbone interact. energy: -1.822 local terms energy: -102.794198 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -26.232 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: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -257.226725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.226725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.274988 (E_RNA) where: Base-Base interactions energy: -155.749 where: short stacking energy: -90.847 Base-Backbone interact. energy: -0.032 local terms energy: -101.493552 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -232.167304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.167304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.268181 (E_RNA) where: Base-Base interactions energy: -146.819 where: short stacking energy: -84.286 Base-Backbone interact. energy: -0.006 local terms energy: -85.442751 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -18.308 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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -228.575550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.575550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.648422 (E_RNA) where: Base-Base interactions energy: -138.739 where: short stacking energy: -79.366 Base-Backbone interact. energy: -0.903 local terms energy: -89.006620 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -203.668760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.668760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.824615 (E_RNA) where: Base-Base interactions energy: -133.543 where: short stacking energy: -76.010 Base-Backbone interact. energy: -0.120 local terms energy: -70.162296 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -212.897926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.897926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.061635 (E_RNA) where: Base-Base interactions energy: -125.487 where: short stacking energy: -79.368 Base-Backbone interact. energy: -0.002 local terms energy: -89.572708 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -192.361158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.361158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.085620 (E_RNA) where: Base-Base interactions energy: -125.502 where: short stacking energy: -61.900 Base-Backbone interact. energy: -0.403 local terms energy: -68.180856 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -8.679 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -295.887439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.887439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.941375 (E_RNA) where: Base-Base interactions energy: -188.181 where: short stacking energy: -89.209 Base-Backbone interact. energy: 0.291 local terms energy: -108.051144 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -279.412586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.412586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.506130 (E_RNA) where: Base-Base interactions energy: -180.028 where: short stacking energy: -102.625 Base-Backbone interact. energy: -0.935 local terms energy: -98.542941 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -261.539226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.539226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.624945 (E_RNA) where: Base-Base interactions energy: -160.874 where: short stacking energy: -98.524 Base-Backbone interact. energy: -0.718 local terms energy: -100.032305 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -249.872961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.872961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.910797 (E_RNA) where: Base-Base interactions energy: -158.884 where: short stacking energy: -92.206 Base-Backbone interact. energy: -0.370 local terms energy: -90.656883 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -23.924 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: 121 Temperature: 1.100000 Total energy: -246.186625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.186625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.375777 (E_RNA) where: Base-Base interactions energy: -150.584 where: short stacking energy: -83.614 Base-Backbone interact. energy: -0.371 local terms energy: -95.420961 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -22.541 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: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -237.119179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.119179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.329886 (E_RNA) where: Base-Base interactions energy: -155.855 where: short stacking energy: -80.863 Base-Backbone interact. energy: -0.084 local terms energy: -81.391015 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -20.296 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: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -223.207667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.207667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.302947 (E_RNA) where: Base-Base interactions energy: -132.483 where: short stacking energy: -69.415 Base-Backbone interact. energy: -0.426 local terms energy: -90.394175 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -11.791 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: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -214.516197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.516197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.675202 (E_RNA) where: Base-Base interactions energy: -130.103 where: short stacking energy: -66.757 Base-Backbone interact. energy: -0.178 local terms energy: -84.394098 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -196.005513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.005513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.048822 (E_RNA) where: Base-Base interactions energy: -125.121 where: short stacking energy: -62.227 Base-Backbone interact. energy: -0.247 local terms energy: -70.680836 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -209.320749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.320749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.359473 (E_RNA) where: Base-Base interactions energy: -122.795 where: short stacking energy: -71.668 Base-Backbone interact. energy: -1.387 local terms energy: -85.177782 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -290.494878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.494878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.926258 (E_RNA) where: Base-Base interactions energy: -185.871 where: short stacking energy: -96.188 Base-Backbone interact. energy: -0.104 local terms energy: -104.950934 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -22.996 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: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -302.549411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.549411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.596845 (E_RNA) where: Base-Base interactions energy: -205.223 where: short stacking energy: -106.901 Base-Backbone interact. energy: -0.106 local terms energy: -97.267475 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -21.285 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: 122 Temperature: 1.000000 Total energy: -275.129105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.129105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.257918 (E_RNA) where: Base-Base interactions energy: -173.939 where: short stacking energy: -90.129 Base-Backbone interact. energy: -0.198 local terms energy: -101.121435 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -22.372 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: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -258.315119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.315119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.601147 (E_RNA) where: Base-Base interactions energy: -161.675 where: short stacking energy: -101.556 Base-Backbone interact. energy: -0.630 local terms energy: -96.296288 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -26.497 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: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -246.960551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.960551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.974781 (E_RNA) where: Base-Base interactions energy: -150.515 where: short stacking energy: -78.513 Base-Backbone interact. energy: -0.280 local terms energy: -96.180136 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -262.941735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.941735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.122916 (E_RNA) where: Base-Base interactions energy: -161.119 where: short stacking energy: -87.508 Base-Backbone interact. energy: -0.556 local terms energy: -101.447896 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -217.803439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.803439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.959044 (E_RNA) where: Base-Base interactions energy: -129.847 where: short stacking energy: -75.788 Base-Backbone interact. energy: -0.902 local terms energy: -87.210093 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -230.298198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.298198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.301260 (E_RNA) where: Base-Base interactions energy: -149.834 where: short stacking energy: -72.069 Base-Backbone interact. energy: -1.198 local terms energy: -79.268659 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -11.316 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: 122 Temperature: 1.300000 Total energy: -234.678414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.678414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.995953 (E_RNA) where: Base-Base interactions energy: -139.873 where: short stacking energy: -83.059 Base-Backbone interact. energy: -0.924 local terms energy: -94.199208 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -196.593785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.593785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.766857 (E_RNA) where: Base-Base interactions energy: -113.452 where: short stacking energy: -59.541 Base-Backbone interact. energy: -1.373 local terms energy: -81.941826 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -14.398 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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -298.135446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.135446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.135446 (E_RNA) where: Base-Base interactions energy: -191.285 where: short stacking energy: -95.913 Base-Backbone interact. energy: -0.009 local terms energy: -106.842162 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -281.041122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.041122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.108730 (E_RNA) where: Base-Base interactions energy: -179.986 where: short stacking energy: -96.457 Base-Backbone interact. energy: -0.422 local terms energy: -100.700957 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -286.490726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.490726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.643509 (E_RNA) where: Base-Base interactions energy: -191.817 where: short stacking energy: -109.164 Base-Backbone interact. energy: 0.945 local terms energy: -95.771631 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -23.985 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: 123 Temperature: 1.050000 Total energy: -255.576747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.576747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.593571 (E_RNA) where: Base-Base interactions energy: -153.717 where: short stacking energy: -91.475 Base-Backbone interact. energy: -0.811 local terms energy: -101.064900 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -19.184 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -256.920665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.920665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.038725 (E_RNA) where: Base-Base interactions energy: -156.479 where: short stacking energy: -86.975 Base-Backbone interact. energy: 0.229 local terms energy: -100.788362 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -241.291656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.291656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.480061 (E_RNA) where: Base-Base interactions energy: -152.187 where: short stacking energy: -91.926 Base-Backbone interact. energy: 1.467 local terms energy: -90.759505 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -22.874 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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -229.798275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.798275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.932957 (E_RNA) where: Base-Base interactions energy: -145.457 where: short stacking energy: -78.870 Base-Backbone interact. energy: -0.894 local terms energy: -83.582216 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -19.725 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -206.673703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.673703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.673703 (E_RNA) where: Base-Base interactions energy: -137.987 where: short stacking energy: -75.342 Base-Backbone interact. energy: -0.017 local terms energy: -68.670094 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -13.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -204.303133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.303133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.711314 (E_RNA) where: Base-Base interactions energy: -128.651 where: short stacking energy: -75.237 Base-Backbone interact. energy: -1.208 local terms energy: -74.852441 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -15.228 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: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -200.233700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.233700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.423396 (E_RNA) where: Base-Base interactions energy: -122.586 where: short stacking energy: -68.098 Base-Backbone interact. energy: -0.475 local terms energy: -78.362944 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -10.795 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -290.718230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.718230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.732060 (E_RNA) where: Base-Base interactions energy: -183.077 where: short stacking energy: -90.365 Base-Backbone interact. energy: -0.181 local terms energy: -107.474441 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -282.900853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.900853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.949110 (E_RNA) where: Base-Base interactions energy: -181.231 where: short stacking energy: -98.671 Base-Backbone interact. energy: -0.086 local terms energy: -101.632732 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -28.561 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -279.547758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.547758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.662836 (E_RNA) where: Base-Base interactions energy: -175.850 where: short stacking energy: -110.628 Base-Backbone interact. energy: -1.235 local terms energy: -102.578681 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -26.467 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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -257.581626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.581626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.670357 (E_RNA) where: Base-Base interactions energy: -162.486 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.062 local terms energy: -95.122579 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -21.744 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: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -248.753148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.753148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.787531 (E_RNA) where: Base-Base interactions energy: -154.387 where: short stacking energy: -95.072 Base-Backbone interact. energy: -0.438 local terms energy: -93.962278 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -18.444 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -222.559826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.559826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.021419 (E_RNA) where: Base-Base interactions energy: -131.553 where: short stacking energy: -72.159 Base-Backbone interact. energy: 0.728 local terms energy: -92.196587 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -17.790 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -223.795120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.795120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.952872 (E_RNA) where: Base-Base interactions energy: -139.502 where: short stacking energy: -78.674 Base-Backbone interact. energy: -0.016 local terms energy: -84.435661 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -224.240539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.240539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.312709 (E_RNA) where: Base-Base interactions energy: -135.544 where: short stacking energy: -77.382 Base-Backbone interact. energy: 0.962 local terms energy: -89.731150 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -15.597 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: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -226.419619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.419619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.581367 (E_RNA) where: Base-Base interactions energy: -148.551 where: short stacking energy: -84.057 Base-Backbone interact. energy: 0.500 local terms energy: -78.530527 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -183.813088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.813088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.238648 (E_RNA) where: Base-Base interactions energy: -117.768 where: short stacking energy: -67.293 Base-Backbone interact. energy: 2.522 local terms energy: -68.992202 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -11.919 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: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -286.163487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.163487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.314285 (E_RNA) where: Base-Base interactions energy: -185.537 where: short stacking energy: -96.834 Base-Backbone interact. energy: -0.839 local terms energy: -99.937680 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -25.566 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: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -289.893675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.893675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.896220 (E_RNA) where: Base-Base interactions energy: -179.640 where: short stacking energy: -91.716 Base-Backbone interact. energy: -0.021 local terms energy: -110.234936 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -270.928542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.928542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.984471 (E_RNA) where: Base-Base interactions energy: -177.645 where: short stacking energy: -100.275 Base-Backbone interact. energy: -0.526 local terms energy: -92.812740 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -23.417 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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -262.799251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.799251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.816561 (E_RNA) where: Base-Base interactions energy: -160.945 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.861 local terms energy: -101.011010 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -31.527 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: 125 Temperature: 1.100000 Total energy: -258.098391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.098391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.125204 (E_RNA) where: Base-Base interactions energy: -157.930 where: short stacking energy: -100.502 Base-Backbone interact. energy: -0.727 local terms energy: -99.467958 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -19.858 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: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -247.138897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.138897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.621755 (E_RNA) where: Base-Base interactions energy: -149.660 where: short stacking energy: -87.133 Base-Backbone interact. energy: -0.058 local terms energy: -97.903202 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -24.253 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -217.678694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.678694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.155311 (E_RNA) where: Base-Base interactions energy: -138.613 where: short stacking energy: -83.622 Base-Backbone interact. energy: -0.294 local terms energy: -79.248972 where: bonds (distance) C4'-P energy: -7.885 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -17.023 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: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -240.902326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.902326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.946665 (E_RNA) where: Base-Base interactions energy: -152.450 where: short stacking energy: -93.901 Base-Backbone interact. energy: -0.106 local terms energy: -88.390575 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -17.861 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: 125 Temperature: 1.300000 Total energy: -199.875785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.875785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.918635 (E_RNA) where: Base-Base interactions energy: -131.173 where: short stacking energy: -71.670 Base-Backbone interact. energy: 1.455 local terms energy: -70.200340 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -9.599 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -199.786067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.786067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.881266 (E_RNA) where: Base-Base interactions energy: -121.580 where: short stacking energy: -57.935 Base-Backbone interact. energy: -0.271 local terms energy: -78.030455 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -12.034 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: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -299.238522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.238522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.279563 (E_RNA) where: Base-Base interactions energy: -190.039 where: short stacking energy: -102.036 Base-Backbone interact. energy: -0.617 local terms energy: -108.624125 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -277.173842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.173842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.489865 (E_RNA) where: Base-Base interactions energy: -174.683 where: short stacking energy: -98.010 Base-Backbone interact. energy: -0.470 local terms energy: -102.337170 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -22.034 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -259.190738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.190738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.190738 (E_RNA) where: Base-Base interactions energy: -165.946 where: short stacking energy: -98.345 Base-Backbone interact. energy: 3.019 local terms energy: -96.263668 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -241.327479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.327479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.592043 (E_RNA) where: Base-Base interactions energy: -146.706 where: short stacking energy: -78.909 Base-Backbone interact. energy: -1.575 local terms energy: -93.310307 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -18.047 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: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -249.762735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.762735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.828859 (E_RNA) where: Base-Base interactions energy: -154.502 where: short stacking energy: -92.007 Base-Backbone interact. energy: -1.904 local terms energy: -93.423287 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -238.112902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.112902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.223926 (E_RNA) where: Base-Base interactions energy: -155.135 where: short stacking energy: -92.126 Base-Backbone interact. energy: 0.355 local terms energy: -83.443975 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -237.514003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.514003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.630028 (E_RNA) where: Base-Base interactions energy: -148.189 where: short stacking energy: -82.923 Base-Backbone interact. energy: -0.142 local terms energy: -89.298923 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -16.442 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: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -234.712728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.712728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.935427 (E_RNA) where: Base-Base interactions energy: -138.200 where: short stacking energy: -76.872 Base-Backbone interact. energy: -1.202 local terms energy: -95.533685 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -18.814 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -206.596904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.596904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.126703 (E_RNA) where: Base-Base interactions energy: -132.867 where: short stacking energy: -66.331 Base-Backbone interact. energy: 0.012 local terms energy: -74.271816 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -15.026 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: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -204.376691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.376691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.897188 (E_RNA) where: Base-Base interactions energy: -127.594 where: short stacking energy: -70.717 Base-Backbone interact. energy: -0.663 local terms energy: -76.639367 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -13.064 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: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -285.954765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.954765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.115394 (E_RNA) where: Base-Base interactions energy: -178.903 where: short stacking energy: -103.567 Base-Backbone interact. energy: -0.009 local terms energy: -107.204257 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -272.846840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.846840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.004756 (E_RNA) where: Base-Base interactions energy: -175.878 where: short stacking energy: -87.568 Base-Backbone interact. energy: 2.883 local terms energy: -100.010371 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -18.717 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: 127 Temperature: 1.000000 Total energy: -271.871959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.871959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.983894 (E_RNA) where: Base-Base interactions energy: -171.136 where: short stacking energy: -101.898 Base-Backbone interact. energy: -0.140 local terms energy: -100.708227 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -26.535 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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -239.809602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.809602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.906562 (E_RNA) where: Base-Base interactions energy: -146.971 where: short stacking energy: -82.899 Base-Backbone interact. energy: -0.796 local terms energy: -92.139890 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -261.095897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.095897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.159255 (E_RNA) where: Base-Base interactions energy: -172.774 where: short stacking energy: -102.612 Base-Backbone interact. energy: -0.503 local terms energy: -87.881902 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -253.567576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.567576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.612885 (E_RNA) where: Base-Base interactions energy: -160.282 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.104 local terms energy: -93.227214 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -234.368898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.368898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.479510 (E_RNA) where: Base-Base interactions energy: -148.931 where: short stacking energy: -79.772 Base-Backbone interact. energy: -0.171 local terms energy: -85.378025 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -23.269 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: 127 Temperature: 1.250000 Total energy: -215.373651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.373651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.497835 (E_RNA) where: Base-Base interactions energy: -132.765 where: short stacking energy: -71.760 Base-Backbone interact. energy: 2.565 local terms energy: -85.297526 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -197.020435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.020435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.060587 (E_RNA) where: Base-Base interactions energy: -117.902 where: short stacking energy: -65.318 Base-Backbone interact. energy: 0.821 local terms energy: -79.979652 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -13.404 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: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -193.012867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.012867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.204668 (E_RNA) where: Base-Base interactions energy: -120.439 where: short stacking energy: -67.636 Base-Backbone interact. energy: -0.193 local terms energy: -72.573230 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -12.229 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: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -289.386708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.386708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.395455 (E_RNA) where: Base-Base interactions energy: -178.799 where: short stacking energy: -106.941 Base-Backbone interact. energy: -0.084 local terms energy: -110.512335 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -285.672951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.672951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.721711 (E_RNA) where: Base-Base interactions energy: -177.586 where: short stacking energy: -100.397 Base-Backbone interact. energy: -0.845 local terms energy: -107.290395 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -272.499668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.499668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.510291 (E_RNA) where: Base-Base interactions energy: -173.028 where: short stacking energy: -95.319 Base-Backbone interact. energy: -0.138 local terms energy: -99.343386 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -257.143038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.143038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.266464 (E_RNA) where: Base-Base interactions energy: -162.997 where: short stacking energy: -101.918 Base-Backbone interact. energy: -0.004 local terms energy: -94.265571 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -25.197 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: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -244.791915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.791915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.185918 (E_RNA) where: Base-Base interactions energy: -152.365 where: short stacking energy: -87.986 Base-Backbone interact. energy: -0.281 local terms energy: -92.540075 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -22.207 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: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -240.743441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.743441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.921574 (E_RNA) where: Base-Base interactions energy: -148.685 where: short stacking energy: -84.692 Base-Backbone interact. energy: -0.239 local terms energy: -91.997947 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -22.218 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: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -233.537102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.537102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.565874 (E_RNA) where: Base-Base interactions energy: -149.068 where: short stacking energy: -85.726 Base-Backbone interact. energy: -0.038 local terms energy: -84.460448 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -209.927326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.927326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.410024 (E_RNA) where: Base-Base interactions energy: -133.756 where: short stacking energy: -80.376 Base-Backbone interact. energy: -0.745 local terms energy: -77.908904 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -213.701694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.701694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.728748 (E_RNA) where: Base-Base interactions energy: -131.992 where: short stacking energy: -71.851 Base-Backbone interact. energy: -0.466 local terms energy: -81.270721 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -196.774815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.774815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.801219 (E_RNA) where: Base-Base interactions energy: -125.049 where: short stacking energy: -70.649 Base-Backbone interact. energy: -1.553 local terms energy: -70.199322 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -10.546 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -287.391384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.391384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.460439 (E_RNA) where: Base-Base interactions energy: -176.803 where: short stacking energy: -107.715 Base-Backbone interact. energy: -0.377 local terms energy: -110.280316 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -281.491125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.491125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.491125 (E_RNA) where: Base-Base interactions energy: -179.339 where: short stacking energy: -99.527 Base-Backbone interact. energy: -0.885 local terms energy: -101.267031 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -24.076 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: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -275.428998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.428998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.568717 (E_RNA) where: Base-Base interactions energy: -182.822 where: short stacking energy: -99.193 Base-Backbone interact. energy: -0.173 local terms energy: -92.574225 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -264.746809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.746809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.746809 (E_RNA) where: Base-Base interactions energy: -156.670 where: short stacking energy: -97.925 Base-Backbone interact. energy: -0.388 local terms energy: -107.689363 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -244.401723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.401723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.401723 (E_RNA) where: Base-Base interactions energy: -148.127 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.657 local terms energy: -95.617923 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -242.657781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.657781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.830658 (E_RNA) where: Base-Base interactions energy: -150.443 where: short stacking energy: -84.096 Base-Backbone interact. energy: -0.047 local terms energy: -92.340826 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -22.352 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: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -221.788364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.788364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.027950 (E_RNA) where: Base-Base interactions energy: -140.932 where: short stacking energy: -73.545 Base-Backbone interact. energy: -0.186 local terms energy: -80.910326 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -14.267 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: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -221.218424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.218424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.247931 (E_RNA) where: Base-Base interactions energy: -138.279 where: short stacking energy: -78.974 Base-Backbone interact. energy: -1.167 local terms energy: -81.802120 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -205.945442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.945442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.090959 (E_RNA) where: Base-Base interactions energy: -130.690 where: short stacking energy: -60.525 Base-Backbone interact. energy: -0.514 local terms energy: -74.886296 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -9.576 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -219.019501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.019501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.099759 (E_RNA) where: Base-Base interactions energy: -138.423 where: short stacking energy: -83.074 Base-Backbone interact. energy: -0.228 local terms energy: -80.448064 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -292.069156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.069156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.181273 (E_RNA) where: Base-Base interactions energy: -182.565 where: short stacking energy: -111.810 Base-Backbone interact. energy: -0.834 local terms energy: -108.782213 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -26.593 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: 130 Temperature: 0.950000 Total energy: -272.925226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.925226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.112995 (E_RNA) where: Base-Base interactions energy: -163.641 where: short stacking energy: -97.808 Base-Backbone interact. energy: -0.802 local terms energy: -108.669786 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -26.803 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: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -254.512144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.512144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.795157 (E_RNA) where: Base-Base interactions energy: -158.708 where: short stacking energy: -89.806 Base-Backbone interact. energy: -0.528 local terms energy: -95.558466 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -24.817 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: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -256.209833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.209833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.267626 (E_RNA) where: Base-Base interactions energy: -168.229 where: short stacking energy: -94.167 Base-Backbone interact. energy: -1.215 local terms energy: -86.823670 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -21.412 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: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -238.149195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.149195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.277413 (E_RNA) where: Base-Base interactions energy: -143.072 where: short stacking energy: -84.537 Base-Backbone interact. energy: -0.192 local terms energy: -95.013932 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -18.273 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: 130 Temperature: 1.150000 Total energy: -252.219148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.219148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.311453 (E_RNA) where: Base-Base interactions energy: -154.732 where: short stacking energy: -95.637 Base-Backbone interact. energy: -0.064 local terms energy: -97.516125 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -20.825 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: 130 Temperature: 1.200000 Total energy: -223.075933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.075933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.389514 (E_RNA) where: Base-Base interactions energy: -137.776 where: short stacking energy: -75.253 Base-Backbone interact. energy: -0.195 local terms energy: -85.418893 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -13.914 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: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -230.208860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.208860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.234414 (E_RNA) where: Base-Base interactions energy: -152.264 where: short stacking energy: -90.698 Base-Backbone interact. energy: -0.687 local terms energy: -77.283836 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -198.482930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.482930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.207542 (E_RNA) where: Base-Base interactions energy: -128.608 where: short stacking energy: -74.391 Base-Backbone interact. energy: -0.135 local terms energy: -73.464800 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -199.446949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.446949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.503860 (E_RNA) where: Base-Base interactions energy: -128.125 where: short stacking energy: -65.123 Base-Backbone interact. energy: -1.080 local terms energy: -70.298107 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -11.989 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: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -290.127847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.127847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.154391 (E_RNA) where: Base-Base interactions energy: -178.209 where: short stacking energy: -102.689 Base-Backbone interact. energy: -0.865 local terms energy: -111.080427 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -29.064 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: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -291.533424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.533424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.571030 (E_RNA) where: Base-Base interactions energy: -179.313 where: short stacking energy: -97.155 Base-Backbone interact. energy: -2.233 local terms energy: -110.024723 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -269.407670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.407670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.407670 (E_RNA) where: Base-Base interactions energy: -169.865 where: short stacking energy: -96.923 Base-Backbone interact. energy: -0.930 local terms energy: -98.612300 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -258.944141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.944141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.439755 (E_RNA) where: Base-Base interactions energy: -166.106 where: short stacking energy: -95.184 Base-Backbone interact. energy: -0.115 local terms energy: -93.218170 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -20.931 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: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -244.152074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.152074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.233310 (E_RNA) where: Base-Base interactions energy: -146.294 where: short stacking energy: -88.309 Base-Backbone interact. energy: -0.022 local terms energy: -97.917584 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -21.359 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: 131 Temperature: 1.150000 Total energy: -228.355778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.355778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.684255 (E_RNA) where: Base-Base interactions energy: -135.564 where: short stacking energy: -82.168 Base-Backbone interact. energy: -0.319 local terms energy: -92.800819 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -21.627 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: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -220.700453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.700453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.882851 (E_RNA) where: Base-Base interactions energy: -141.638 where: short stacking energy: -83.568 Base-Backbone interact. energy: 0.012 local terms energy: -79.257650 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -213.068932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.068932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.205931 (E_RNA) where: Base-Base interactions energy: -136.429 where: short stacking energy: -79.195 Base-Backbone interact. energy: -0.116 local terms energy: -76.661878 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -9.701 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -18.261 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: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -189.580564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.580564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.659101 (E_RNA) where: Base-Base interactions energy: -118.216 where: short stacking energy: -62.721 Base-Backbone interact. energy: -0.268 local terms energy: -71.175409 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -211.613369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.613369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.737612 (E_RNA) where: Base-Base interactions energy: -134.003 where: short stacking energy: -76.091 Base-Backbone interact. energy: -1.109 local terms energy: -76.625569 where: bonds (distance) C4'-P energy: -6.848 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -298.724238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.724238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.730809 (E_RNA) where: Base-Base interactions energy: -182.192 where: short stacking energy: -115.445 Base-Backbone interact. energy: -1.083 local terms energy: -115.456393 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -279.873332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.873332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.082650 (E_RNA) where: Base-Base interactions energy: -176.100 where: short stacking energy: -101.383 Base-Backbone interact. energy: 1.225 local terms energy: -105.206821 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -27.123 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -274.537764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.537764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.580739 (E_RNA) where: Base-Base interactions energy: -167.208 where: short stacking energy: -98.592 Base-Backbone interact. energy: -0.003 local terms energy: -107.370481 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -259.626286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.626286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.933573 (E_RNA) where: Base-Base interactions energy: -157.315 where: short stacking energy: -96.521 Base-Backbone interact. energy: -0.673 local terms energy: -101.946127 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -24.750 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -247.817126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.817126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.874888 (E_RNA) where: Base-Base interactions energy: -157.092 where: short stacking energy: -93.522 Base-Backbone interact. energy: -1.812 local terms energy: -88.971091 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -24.601 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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -235.461212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.461212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.565306 (E_RNA) where: Base-Base interactions energy: -146.823 where: short stacking energy: -81.805 Base-Backbone interact. energy: 0.061 local terms energy: -88.802739 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -20.085 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: 132 Temperature: 1.200000 Total energy: -237.096192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.096192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.279508 (E_RNA) where: Base-Base interactions energy: -144.655 where: short stacking energy: -81.976 Base-Backbone interact. energy: -0.332 local terms energy: -92.292112 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -224.867248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.867248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.958290 (E_RNA) where: Base-Base interactions energy: -136.150 where: short stacking energy: -81.449 Base-Backbone interact. energy: -0.837 local terms energy: -87.971098 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -210.596019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.596019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.776622 (E_RNA) where: Base-Base interactions energy: -133.142 where: short stacking energy: -75.506 Base-Backbone interact. energy: -0.267 local terms energy: -77.367660 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -208.872971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.872971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.931922 (E_RNA) where: Base-Base interactions energy: -132.307 where: short stacking energy: -62.817 Base-Backbone interact. energy: -1.056 local terms energy: -75.568020 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -13.085 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: 133 Temperature: 0.900000 Total energy: -289.877068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.877068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.936573 (E_RNA) where: Base-Base interactions energy: -179.002 where: short stacking energy: -115.531 Base-Backbone interact. energy: -0.280 local terms energy: -110.653818 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -32.779 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: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -290.048076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.048076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.069025 (E_RNA) where: Base-Base interactions energy: -181.411 where: short stacking energy: -98.640 Base-Backbone interact. energy: -0.395 local terms energy: -108.262882 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -265.898685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.898685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.354358 (E_RNA) where: Base-Base interactions energy: -162.688 where: short stacking energy: -99.393 Base-Backbone interact. energy: -0.009 local terms energy: -103.657075 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -27.410 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: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -260.035422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.035422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.094626 (E_RNA) where: Base-Base interactions energy: -152.996 where: short stacking energy: -90.186 Base-Backbone interact. energy: -0.128 local terms energy: -106.970616 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -237.682804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.682804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.928140 (E_RNA) where: Base-Base interactions energy: -153.369 where: short stacking energy: -79.425 Base-Backbone interact. energy: -0.115 local terms energy: -84.444362 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -15.189 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: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -237.420387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.420387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.651177 (E_RNA) where: Base-Base interactions energy: -152.372 where: short stacking energy: -84.877 Base-Backbone interact. energy: -0.171 local terms energy: -85.108238 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -17.469 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: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -222.790599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.790599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.942413 (E_RNA) where: Base-Base interactions energy: -134.159 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.282 local terms energy: -88.501148 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -236.181380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.181380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.181380 (E_RNA) where: Base-Base interactions energy: -151.190 where: short stacking energy: -87.506 Base-Backbone interact. energy: -0.081 local terms energy: -84.911042 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -21.885 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: 133 Temperature: 1.300000 Total energy: -208.233176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.233176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.335808 (E_RNA) where: Base-Base interactions energy: -127.163 where: short stacking energy: -69.807 Base-Backbone interact. energy: -0.583 local terms energy: -80.588923 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -12.043 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -19.033 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: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -198.986405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.986405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.442157 (E_RNA) where: Base-Base interactions energy: -123.491 where: short stacking energy: -66.103 Base-Backbone interact. energy: -0.385 local terms energy: -75.566227 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -12.179 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -290.849557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.849557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.873202 (E_RNA) where: Base-Base interactions energy: -183.657 where: short stacking energy: -113.353 Base-Backbone interact. energy: -0.019 local terms energy: -107.197496 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -28.774 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -296.380583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.380583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.809068 (E_RNA) where: Base-Base interactions energy: -192.271 where: short stacking energy: -115.284 Base-Backbone interact. energy: 0.210 local terms energy: -104.748102 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -28.714 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: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -261.677710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.677710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.702710 (E_RNA) where: Base-Base interactions energy: -157.017 where: short stacking energy: -95.347 Base-Backbone interact. energy: -0.426 local terms energy: -104.259564 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -253.288796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.288796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.516363 (E_RNA) where: Base-Base interactions energy: -151.937 where: short stacking energy: -89.188 Base-Backbone interact. energy: -2.461 local terms energy: -99.118462 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -252.265292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.265292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.349693 (E_RNA) where: Base-Base interactions energy: -152.769 where: short stacking energy: -82.328 Base-Backbone interact. energy: -0.305 local terms energy: -99.275831 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -16.435 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -234.120353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.120353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.205894 (E_RNA) where: Base-Base interactions energy: -150.184 where: short stacking energy: -93.956 Base-Backbone interact. energy: -0.285 local terms energy: -83.736504 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -16.319 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: 134 Temperature: 1.200000 Total energy: -240.412355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.412355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.412355 (E_RNA) where: Base-Base interactions energy: -153.008 where: short stacking energy: -88.967 Base-Backbone interact. energy: -0.078 local terms energy: -87.326618 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -208.162784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.162784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.289828 (E_RNA) where: Base-Base interactions energy: -130.008 where: short stacking energy: -68.456 Base-Backbone interact. energy: -0.025 local terms energy: -78.257088 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -15.081 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -219.288199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.288199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.041593 (E_RNA) where: Base-Base interactions energy: -144.978 where: short stacking energy: -68.658 Base-Backbone interact. energy: -0.536 local terms energy: -74.527521 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -16.605 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -201.047462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.047462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.234763 (E_RNA) where: Base-Base interactions energy: -131.033 where: short stacking energy: -65.772 Base-Backbone interact. energy: 0.927 local terms energy: -71.128388 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -13.222 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: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -276.842201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.842201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.864310 (E_RNA) where: Base-Base interactions energy: -167.603 where: short stacking energy: -97.131 Base-Backbone interact. energy: -0.121 local terms energy: -109.140006 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -285.191050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.191050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.256464 (E_RNA) where: Base-Base interactions energy: -182.540 where: short stacking energy: -104.085 Base-Backbone interact. energy: -0.665 local terms energy: -102.051724 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -26.948 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: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -267.975337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.975337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.748580 (E_RNA) where: Base-Base interactions energy: -164.577 where: short stacking energy: -101.032 Base-Backbone interact. energy: 0.131 local terms energy: -104.302449 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -251.384214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.384214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.423197 (E_RNA) where: Base-Base interactions energy: -158.051 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.846 local terms energy: -92.527093 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -17.039 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -227.749800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.749800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.769262 (E_RNA) where: Base-Base interactions energy: -134.728 where: short stacking energy: -69.132 Base-Backbone interact. energy: -1.100 local terms energy: -91.941177 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -17.659 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -232.243588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.243588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.263958 (E_RNA) where: Base-Base interactions energy: -150.014 where: short stacking energy: -89.224 Base-Backbone interact. energy: 0.086 local terms energy: -82.335331 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -20.384 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: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -222.440640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.440640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.461223 (E_RNA) where: Base-Base interactions energy: -145.926 where: short stacking energy: -82.743 Base-Backbone interact. energy: -0.164 local terms energy: -76.371241 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -220.234926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.234926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.505208 (E_RNA) where: Base-Base interactions energy: -137.162 where: short stacking energy: -80.418 Base-Backbone interact. energy: -0.174 local terms energy: -84.170007 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -212.357641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.357641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.491226 (E_RNA) where: Base-Base interactions energy: -121.894 where: short stacking energy: -65.815 Base-Backbone interact. energy: 0.346 local terms energy: -90.943863 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -16.881 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: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -189.685496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.685496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.731352 (E_RNA) where: Base-Base interactions energy: -111.521 where: short stacking energy: -55.949 Base-Backbone interact. energy: -0.827 local terms energy: -77.383469 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -284.054835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.054835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.500080 (E_RNA) where: Base-Base interactions energy: -173.244 where: short stacking energy: -113.784 Base-Backbone interact. energy: -0.001 local terms energy: -111.255245 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -290.858465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.858465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.858465 (E_RNA) where: Base-Base interactions energy: -178.529 where: short stacking energy: -108.253 Base-Backbone interact. energy: -0.689 local terms energy: -111.639664 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -262.743317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.743317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.875097 (E_RNA) where: Base-Base interactions energy: -170.454 where: short stacking energy: -98.838 Base-Backbone interact. energy: -0.109 local terms energy: -92.311767 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -23.075 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -249.042645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.042645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.098927 (E_RNA) where: Base-Base interactions energy: -148.272 where: short stacking energy: -80.439 Base-Backbone interact. energy: -0.516 local terms energy: -100.310587 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -249.942007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.942007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.232182 (E_RNA) where: Base-Base interactions energy: -146.026 where: short stacking energy: -94.390 Base-Backbone interact. energy: -1.461 local terms energy: -102.744831 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -26.179 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: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -243.143673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.143673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.147938 (E_RNA) where: Base-Base interactions energy: -151.916 where: short stacking energy: -88.676 Base-Backbone interact. energy: -0.365 local terms energy: -90.867356 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -21.970 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: 136 Temperature: 1.200000 Total energy: -228.713893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.713893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.995390 (E_RNA) where: Base-Base interactions energy: -136.132 where: short stacking energy: -78.333 Base-Backbone interact. energy: -1.154 local terms energy: -91.709668 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -222.333282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.333282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.412951 (E_RNA) where: Base-Base interactions energy: -138.647 where: short stacking energy: -77.139 Base-Backbone interact. energy: -0.426 local terms energy: -83.339420 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -216.807510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.807510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.092373 (E_RNA) where: Base-Base interactions energy: -134.764 where: short stacking energy: -72.110 Base-Backbone interact. energy: -0.347 local terms energy: -81.981246 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -187.142605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.142605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.148601 (E_RNA) where: Base-Base interactions energy: -123.442 where: short stacking energy: -66.010 Base-Backbone interact. energy: 0.076 local terms energy: -63.782766 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -270.651560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.651560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.809534 (E_RNA) where: Base-Base interactions energy: -169.078 where: short stacking energy: -100.288 Base-Backbone interact. energy: -0.218 local terms energy: -101.514120 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -23.988 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: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -276.501166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.501166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.541487 (E_RNA) where: Base-Base interactions energy: -170.699 where: short stacking energy: -100.712 Base-Backbone interact. energy: -0.673 local terms energy: -105.168930 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -27.183 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: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -277.359445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.359445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.383292 (E_RNA) where: Base-Base interactions energy: -184.988 where: short stacking energy: -91.338 Base-Backbone interact. energy: -0.225 local terms energy: -92.170249 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -248.869108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.869108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.876867 (E_RNA) where: Base-Base interactions energy: -148.430 where: short stacking energy: -84.685 Base-Backbone interact. energy: -0.103 local terms energy: -100.344652 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -243.493158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.493158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.650436 (E_RNA) where: Base-Base interactions energy: -152.696 where: short stacking energy: -76.129 Base-Backbone interact. energy: -0.167 local terms energy: -90.787300 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -229.638723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.638723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.788444 (E_RNA) where: Base-Base interactions energy: -142.827 where: short stacking energy: -82.237 Base-Backbone interact. energy: -0.086 local terms energy: -86.875122 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -19.257 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -231.147594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.147594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.224876 (E_RNA) where: Base-Base interactions energy: -152.607 where: short stacking energy: -75.699 Base-Backbone interact. energy: -0.352 local terms energy: -78.265644 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -13.626 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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -220.375085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.375085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.500669 (E_RNA) where: Base-Base interactions energy: -136.639 where: short stacking energy: -64.595 Base-Backbone interact. energy: -0.689 local terms energy: -83.172626 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -14.371 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: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -224.681988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.681988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.832307 (E_RNA) where: Base-Base interactions energy: -139.661 where: short stacking energy: -73.737 Base-Backbone interact. energy: 1.191 local terms energy: -86.362122 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -16.201 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: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -209.697373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.697373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.008218 (E_RNA) where: Base-Base interactions energy: -127.878 where: short stacking energy: -71.101 Base-Backbone interact. energy: -0.172 local terms energy: -81.958117 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -12.116 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: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -283.057460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.057460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.057460 (E_RNA) where: Base-Base interactions energy: -176.568 where: short stacking energy: -105.608 Base-Backbone interact. energy: -1.242 local terms energy: -105.247153 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -280.197038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.197038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.273691 (E_RNA) where: Base-Base interactions energy: -177.239 where: short stacking energy: -96.386 Base-Backbone interact. energy: -1.175 local terms energy: -101.860317 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -25.933 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: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -268.229858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.229858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.259292 (E_RNA) where: Base-Base interactions energy: -171.228 where: short stacking energy: -91.328 Base-Backbone interact. energy: 0.328 local terms energy: -97.359277 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -26.797 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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -267.760285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.760285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.943104 (E_RNA) where: Base-Base interactions energy: -167.323 where: short stacking energy: -98.857 Base-Backbone interact. energy: -0.711 local terms energy: -99.908889 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -25.173 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: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -248.047244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.047244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.100858 (E_RNA) where: Base-Base interactions energy: -162.013 where: short stacking energy: -95.933 Base-Backbone interact. energy: -0.062 local terms energy: -86.026091 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -21.567 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -237.346492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.346492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.172512 (E_RNA) where: Base-Base interactions energy: -145.885 where: short stacking energy: -88.158 Base-Backbone interact. energy: -0.318 local terms energy: -91.968963 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -214.325736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.325736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.854760 (E_RNA) where: Base-Base interactions energy: -133.581 where: short stacking energy: -70.621 Base-Backbone interact. energy: -0.395 local terms energy: -80.878710 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -11.997 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: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -204.044422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.044422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.061573 (E_RNA) where: Base-Base interactions energy: -124.286 where: short stacking energy: -60.746 Base-Backbone interact. energy: 0.654 local terms energy: -80.429455 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -6.389 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -213.325923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.325923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.224421 (E_RNA) where: Base-Base interactions energy: -139.598 where: short stacking energy: -80.946 Base-Backbone interact. energy: -0.284 local terms energy: -75.342448 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -205.697082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.697082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.009854 (E_RNA) where: Base-Base interactions energy: -121.980 where: short stacking energy: -65.556 Base-Backbone interact. energy: -0.420 local terms energy: -83.609996 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -11.583 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: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -282.022186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.022186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.037899 (E_RNA) where: Base-Base interactions energy: -173.229 where: short stacking energy: -108.853 Base-Backbone interact. energy: -0.622 local terms energy: -108.187627 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -28.693 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -269.104969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.104969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.210247 (E_RNA) where: Base-Base interactions energy: -162.852 where: short stacking energy: -95.329 Base-Backbone interact. energy: -0.149 local terms energy: -106.208807 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -24.096 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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -259.476575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.476575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.552022 (E_RNA) where: Base-Base interactions energy: -153.474 where: short stacking energy: -89.676 Base-Backbone interact. energy: -0.037 local terms energy: -106.040674 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -22.586 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: 139 Temperature: 1.050000 Total energy: -252.839127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.839127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.268143 (E_RNA) where: Base-Base interactions energy: -150.935 where: short stacking energy: -96.705 Base-Backbone interact. energy: -0.401 local terms energy: -101.932592 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -24.040 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -264.734337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.734337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.734337 (E_RNA) where: Base-Base interactions energy: -173.824 where: short stacking energy: -91.899 Base-Backbone interact. energy: -0.691 local terms energy: -90.219838 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -243.517591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.517591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.657741 (E_RNA) where: Base-Base interactions energy: -147.658 where: short stacking energy: -84.134 Base-Backbone interact. energy: -0.207 local terms energy: -95.793312 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -21.493 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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -234.098178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.098178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.215068 (E_RNA) where: Base-Base interactions energy: -143.449 where: short stacking energy: -84.249 Base-Backbone interact. energy: -0.354 local terms energy: -90.412175 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -22.285 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -210.451627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.451627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.600378 (E_RNA) where: Base-Base interactions energy: -124.090 where: short stacking energy: -72.894 Base-Backbone interact. energy: -0.204 local terms energy: -86.306599 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -14.210 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: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -209.312934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.312934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.568355 (E_RNA) where: Base-Base interactions energy: -138.192 where: short stacking energy: -72.589 Base-Backbone interact. energy: -0.370 local terms energy: -71.006566 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -9.869 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: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -204.008318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.008318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.290570 (E_RNA) where: Base-Base interactions energy: -131.760 where: short stacking energy: -71.278 Base-Backbone interact. energy: -2.192 local terms energy: -70.338347 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -12.148 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -277.738153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.738153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.759987 (E_RNA) where: Base-Base interactions energy: -172.464 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.772 local terms energy: -104.523340 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -268.491090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.491090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.642357 (E_RNA) where: Base-Base interactions energy: -164.624 where: short stacking energy: -93.708 Base-Backbone interact. energy: -0.042 local terms energy: -103.976639 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -269.730367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.730367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.874307 (E_RNA) where: Base-Base interactions energy: -163.661 where: short stacking energy: -103.157 Base-Backbone interact. energy: -1.049 local terms energy: -105.164746 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -257.062167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.062167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.553504 (E_RNA) where: Base-Base interactions energy: -163.085 where: short stacking energy: -102.866 Base-Backbone interact. energy: -0.651 local terms energy: -93.817162 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -251.329625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.329625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.433113 (E_RNA) where: Base-Base interactions energy: -161.706 where: short stacking energy: -90.348 Base-Backbone interact. energy: -0.294 local terms energy: -89.433378 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -18.931 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: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -241.074858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.074858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.340872 (E_RNA) where: Base-Base interactions energy: -149.320 where: short stacking energy: -87.500 Base-Backbone interact. energy: -0.102 local terms energy: -91.918792 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -24.215 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -245.927604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.927604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.543346 (E_RNA) where: Base-Base interactions energy: -145.474 where: short stacking energy: -81.800 Base-Backbone interact. energy: -0.492 local terms energy: -100.576640 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -248.400617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.400617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.585139 (E_RNA) where: Base-Base interactions energy: -149.064 where: short stacking energy: -84.019 Base-Backbone interact. energy: -1.269 local terms energy: -98.251713 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -20.270 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: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -198.296082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.296082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.487763 (E_RNA) where: Base-Base interactions energy: -120.473 where: short stacking energy: -71.166 Base-Backbone interact. energy: -0.207 local terms energy: -80.807139 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -199.044246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.044246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.116878 (E_RNA) where: Base-Base interactions energy: -139.094 where: short stacking energy: -68.454 Base-Backbone interact. energy: 0.448 local terms energy: -60.471384 where: bonds (distance) C4'-P energy: -8.254 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -279.167244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.167244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.339262 (E_RNA) where: Base-Base interactions energy: -167.539 where: short stacking energy: -96.555 Base-Backbone interact. energy: -0.675 local terms energy: -111.124756 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -27.791 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: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -271.286017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.286017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.368072 (E_RNA) where: Base-Base interactions energy: -176.039 where: short stacking energy: -104.878 Base-Backbone interact. energy: -0.100 local terms energy: -95.228781 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -25.050 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -257.777385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.777385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.777385 (E_RNA) where: Base-Base interactions energy: -171.087 where: short stacking energy: -86.926 Base-Backbone interact. energy: 2.502 local terms energy: -89.192301 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -269.995313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.995313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.084404 (E_RNA) where: Base-Base interactions energy: -174.049 where: short stacking energy: -98.688 Base-Backbone interact. energy: -0.007 local terms energy: -96.028505 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -238.788673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.788673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.838192 (E_RNA) where: Base-Base interactions energy: -146.006 where: short stacking energy: -79.450 Base-Backbone interact. energy: -0.118 local terms energy: -92.714105 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -240.875921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.875921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.191507 (E_RNA) where: Base-Base interactions energy: -151.687 where: short stacking energy: -88.952 Base-Backbone interact. energy: -0.491 local terms energy: -89.013134 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -23.080 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: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -238.192310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.192310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.302686 (E_RNA) where: Base-Base interactions energy: -141.658 where: short stacking energy: -91.653 Base-Backbone interact. energy: -0.517 local terms energy: -96.127052 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -220.895914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.895914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.146964 (E_RNA) where: Base-Base interactions energy: -134.870 where: short stacking energy: -77.335 Base-Backbone interact. energy: -0.726 local terms energy: -85.551379 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -17.857 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: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -212.276611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.276611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.361488 (E_RNA) where: Base-Base interactions energy: -133.030 where: short stacking energy: -65.031 Base-Backbone interact. energy: -0.181 local terms energy: -79.150093 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -14.612 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: 141 Temperature: 1.350000 Total energy: -194.903584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.903584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.483441 (E_RNA) where: Base-Base interactions energy: -115.690 where: short stacking energy: -62.604 Base-Backbone interact. energy: -1.109 local terms energy: -78.684621 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -11.625 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -268.308556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.308556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.360853 (E_RNA) where: Base-Base interactions energy: -157.838 where: short stacking energy: -92.862 Base-Backbone interact. energy: -0.916 local terms energy: -109.606945 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -283.972332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.972332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.025250 (E_RNA) where: Base-Base interactions energy: -178.695 where: short stacking energy: -107.101 Base-Backbone interact. energy: -0.094 local terms energy: -105.236532 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -284.757025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.757025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.963449 (E_RNA) where: Base-Base interactions energy: -176.734 where: short stacking energy: -114.425 Base-Backbone interact. energy: -1.235 local terms energy: -106.993753 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -28.403 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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -250.638268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.638268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.931846 (E_RNA) where: Base-Base interactions energy: -168.726 where: short stacking energy: -88.296 Base-Backbone interact. energy: -0.889 local terms energy: -81.317107 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -3.285 tors. eta vs tors. theta energy: -23.687 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: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -236.986630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.986630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.451972 (E_RNA) where: Base-Base interactions energy: -146.434 where: short stacking energy: -89.640 Base-Backbone interact. energy: -0.002 local terms energy: -91.015559 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -20.313 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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -236.938362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.938362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.954188 (E_RNA) where: Base-Base interactions energy: -145.972 where: short stacking energy: -80.053 Base-Backbone interact. energy: -0.862 local terms energy: -90.120525 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -219.975352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.975352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.223155 (E_RNA) where: Base-Base interactions energy: -129.282 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.403 local terms energy: -90.537459 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -21.030 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: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -203.613263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.613263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.229689 (E_RNA) where: Base-Base interactions energy: -124.717 where: short stacking energy: -72.954 Base-Backbone interact. energy: -0.219 local terms energy: -79.293699 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -13.995 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: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -206.961435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.961435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.138182 (E_RNA) where: Base-Base interactions energy: -132.158 where: short stacking energy: -65.211 Base-Backbone interact. energy: -0.503 local terms energy: -74.476632 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -17.364 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: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -173.243443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.243443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.624400 (E_RNA) where: Base-Base interactions energy: -105.768 where: short stacking energy: -58.198 Base-Backbone interact. energy: -0.288 local terms energy: -67.568474 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -10.264 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -267.728091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.728091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.030072 (E_RNA) where: Base-Base interactions energy: -159.478 where: short stacking energy: -100.675 Base-Backbone interact. energy: -0.514 local terms energy: -108.037764 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -20.969 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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -278.468790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.468790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.468790 (E_RNA) where: Base-Base interactions energy: -175.629 where: short stacking energy: -108.018 Base-Backbone interact. energy: -0.075 local terms energy: -102.765020 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -284.412067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.412067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.491177 (E_RNA) where: Base-Base interactions energy: -178.701 where: short stacking energy: -117.053 Base-Backbone interact. energy: -0.173 local terms energy: -105.617340 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -31.312 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -262.563794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.563794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.648372 (E_RNA) where: Base-Base interactions energy: -167.970 where: short stacking energy: -85.228 Base-Backbone interact. energy: -0.324 local terms energy: -94.354680 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -24.360 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: 143 Temperature: 1.100000 Total energy: -248.392756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.392756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.656051 (E_RNA) where: Base-Base interactions energy: -152.113 where: short stacking energy: -91.295 Base-Backbone interact. energy: 1.433 local terms energy: -97.976315 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -24.724 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: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -229.952163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.952163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.214074 (E_RNA) where: Base-Base interactions energy: -141.949 where: short stacking energy: -79.372 Base-Backbone interact. energy: -0.209 local terms energy: -88.056090 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -232.012481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.012481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.375773 (E_RNA) where: Base-Base interactions energy: -141.700 where: short stacking energy: -78.409 Base-Backbone interact. energy: -0.768 local terms energy: -89.908408 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -21.765 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -219.478584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.478584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.588114 (E_RNA) where: Base-Base interactions energy: -131.925 where: short stacking energy: -64.478 Base-Backbone interact. energy: -0.778 local terms energy: -86.885537 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -13.033 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: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -218.604437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.604437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.636224 (E_RNA) where: Base-Base interactions energy: -133.870 where: short stacking energy: -66.716 Base-Backbone interact. energy: -0.360 local terms energy: -84.406909 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -13.028 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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -167.362439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.362439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.814846 (E_RNA) where: Base-Base interactions energy: -95.685 where: short stacking energy: -43.568 Base-Backbone interact. energy: -0.454 local terms energy: -72.675529 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -271.317406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.317406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.527278 (E_RNA) where: Base-Base interactions energy: -165.186 where: short stacking energy: -91.839 Base-Backbone interact. energy: -0.113 local terms energy: -106.228365 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -24.975 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: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -285.100440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.100440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.324889 (E_RNA) where: Base-Base interactions energy: -176.537 where: short stacking energy: -105.901 Base-Backbone interact. energy: -0.977 local terms energy: -107.811284 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -28.907 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: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -263.449453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.449453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.503917 (E_RNA) where: Base-Base interactions energy: -163.159 where: short stacking energy: -102.444 Base-Backbone interact. energy: -0.969 local terms energy: -99.376660 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -261.488827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.488827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.560161 (E_RNA) where: Base-Base interactions energy: -162.241 where: short stacking energy: -85.516 Base-Backbone interact. energy: -0.313 local terms energy: -99.005747 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -22.075 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: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -247.684613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.684613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.017428 (E_RNA) where: Base-Base interactions energy: -146.080 where: short stacking energy: -87.350 Base-Backbone interact. energy: 0.237 local terms energy: -102.174517 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -22.306 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: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -231.355053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.355053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.392806 (E_RNA) where: Base-Base interactions energy: -141.364 where: short stacking energy: -82.052 Base-Backbone interact. energy: -0.017 local terms energy: -90.012735 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -18.633 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: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -219.657878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.657878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.953003 (E_RNA) where: Base-Base interactions energy: -128.994 where: short stacking energy: -62.224 Base-Backbone interact. energy: -0.333 local terms energy: -90.626034 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -16.111 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -245.409581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.409581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.599911 (E_RNA) where: Base-Base interactions energy: -147.984 where: short stacking energy: -85.501 Base-Backbone interact. energy: 0.654 local terms energy: -98.269994 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -24.349 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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -198.606133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.606133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.198179 (E_RNA) where: Base-Base interactions energy: -111.557 where: short stacking energy: -54.679 Base-Backbone interact. energy: -0.299 local terms energy: -87.341956 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -11.535 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -182.466417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.466417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.895751 (E_RNA) where: Base-Base interactions energy: -111.376 where: short stacking energy: -61.458 Base-Backbone interact. energy: -0.629 local terms energy: -70.890563 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -11.454 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: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -275.534544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.534544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.594534 (E_RNA) where: Base-Base interactions energy: -171.143 where: short stacking energy: -99.620 Base-Backbone interact. energy: -0.167 local terms energy: -104.284753 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -19.840 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: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -281.125140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.125140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.279904 (E_RNA) where: Base-Base interactions energy: -179.573 where: short stacking energy: -97.184 Base-Backbone interact. energy: -0.527 local terms energy: -101.179872 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -272.059780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.059780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.128417 (E_RNA) where: Base-Base interactions energy: -169.840 where: short stacking energy: -106.525 Base-Backbone interact. energy: -0.016 local terms energy: -102.272170 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -26.742 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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -251.013507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.013507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.105066 (E_RNA) where: Base-Base interactions energy: -158.721 where: short stacking energy: -91.984 Base-Backbone interact. energy: 0.247 local terms energy: -92.630516 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -21.956 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: 145 Temperature: 1.100000 Total energy: -243.312184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.312184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.472486 (E_RNA) where: Base-Base interactions energy: -143.303 where: short stacking energy: -82.327 Base-Backbone interact. energy: -0.122 local terms energy: -100.047012 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -21.054 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: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -217.738078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.738078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.767979 (E_RNA) where: Base-Base interactions energy: -137.146 where: short stacking energy: -83.328 Base-Backbone interact. energy: -0.061 local terms energy: -80.561251 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -223.620921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.620921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.009199 (E_RNA) where: Base-Base interactions energy: -136.021 where: short stacking energy: -71.739 Base-Backbone interact. energy: -0.169 local terms energy: -87.818824 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -16.707 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: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -240.969760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.969760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.206162 (E_RNA) where: Base-Base interactions energy: -159.863 where: short stacking energy: -86.630 Base-Backbone interact. energy: -0.584 local terms energy: -80.759014 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -16.307 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -218.620392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.620392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.130177 (E_RNA) where: Base-Base interactions energy: -130.366 where: short stacking energy: -78.921 Base-Backbone interact. energy: -0.680 local terms energy: -89.083554 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -171.855478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.855478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.136325 (E_RNA) where: Base-Base interactions energy: -113.336 where: short stacking energy: -69.335 Base-Backbone interact. energy: -0.577 local terms energy: -62.223179 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 4.281 (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: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -293.714327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.714327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.808220 (E_RNA) where: Base-Base interactions energy: -184.541 where: short stacking energy: -107.616 Base-Backbone interact. energy: -0.004 local terms energy: -109.263631 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -274.228708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.228708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.267644 (E_RNA) where: Base-Base interactions energy: -172.878 where: short stacking energy: -92.139 Base-Backbone interact. energy: 0.052 local terms energy: -101.442546 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -268.407629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.407629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.417932 (E_RNA) where: Base-Base interactions energy: -169.761 where: short stacking energy: -103.020 Base-Backbone interact. energy: -1.093 local terms energy: -97.563121 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -25.823 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: 146 Temperature: 1.050000 Total energy: -256.870207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.870207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.423445 (E_RNA) where: Base-Base interactions energy: -167.055 where: short stacking energy: -99.875 Base-Backbone interact. energy: -0.730 local terms energy: -89.638405 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -26.178 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: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -251.033977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.033977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.034701 (E_RNA) where: Base-Base interactions energy: -153.929 where: short stacking energy: -82.076 Base-Backbone interact. energy: -0.645 local terms energy: -96.460571 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -249.455699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.455699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.730764 (E_RNA) where: Base-Base interactions energy: -159.114 where: short stacking energy: -88.002 Base-Backbone interact. energy: -0.570 local terms energy: -90.046592 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -230.336091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.336091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.484305 (E_RNA) where: Base-Base interactions energy: -136.304 where: short stacking energy: -76.171 Base-Backbone interact. energy: -0.101 local terms energy: -94.078929 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -20.358 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: 146 Temperature: 1.250000 Total energy: -211.034513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.034513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.199660 (E_RNA) where: Base-Base interactions energy: -128.812 where: short stacking energy: -71.378 Base-Backbone interact. energy: -0.218 local terms energy: -82.169634 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -11.501 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: 146 Temperature: 1.300000 Total energy: -191.393249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.393249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.736797 (E_RNA) where: Base-Base interactions energy: -112.099 where: short stacking energy: -68.086 Base-Backbone interact. energy: -0.062 local terms energy: -79.575338 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -10.186 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: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -189.409801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.409801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.124030 (E_RNA) where: Base-Base interactions energy: -123.965 where: short stacking energy: -63.874 Base-Backbone interact. energy: -0.890 local terms energy: -65.269528 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -287.193619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.193619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.276494 (E_RNA) where: Base-Base interactions energy: -176.943 where: short stacking energy: -111.632 Base-Backbone interact. energy: -0.607 local terms energy: -109.726118 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -268.560537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.560537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.617426 (E_RNA) where: Base-Base interactions energy: -172.507 where: short stacking energy: -97.217 Base-Backbone interact. energy: -0.984 local terms energy: -95.126037 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -24.632 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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -274.441839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.441839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.526655 (E_RNA) where: Base-Base interactions energy: -176.322 where: short stacking energy: -89.866 Base-Backbone interact. energy: 0.065 local terms energy: -98.270295 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -18.859 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: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -245.224673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.224673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.567942 (E_RNA) where: Base-Base interactions energy: -159.147 where: short stacking energy: -83.671 Base-Backbone interact. energy: -0.073 local terms energy: -86.347426 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -261.631825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.631825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.695450 (E_RNA) where: Base-Base interactions energy: -163.631 where: short stacking energy: -100.044 Base-Backbone interact. energy: -0.044 local terms energy: -98.019774 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -24.076 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -219.154009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.154009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.482005 (E_RNA) where: Base-Base interactions energy: -136.341 where: short stacking energy: -77.258 Base-Backbone interact. energy: -0.068 local terms energy: -83.073756 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -13.206 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -226.986395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.986395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.145606 (E_RNA) where: Base-Base interactions energy: -141.997 where: short stacking energy: -75.468 Base-Backbone interact. energy: -0.813 local terms energy: -84.335633 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -21.341 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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -219.282265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.282265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.362904 (E_RNA) where: Base-Base interactions energy: -147.788 where: short stacking energy: -82.915 Base-Backbone interact. energy: 0.186 local terms energy: -71.761131 where: bonds (distance) C4'-P energy: -6.683 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -201.699479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.699479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.784114 (E_RNA) where: Base-Base interactions energy: -129.726 where: short stacking energy: -70.765 Base-Backbone interact. energy: 0.901 local terms energy: -72.959103 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -9.193 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: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -198.611224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.611224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.916654 (E_RNA) where: Base-Base interactions energy: -121.293 where: short stacking energy: -66.284 Base-Backbone interact. energy: -0.690 local terms energy: -76.933777 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -281.317408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.317408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.394807 (E_RNA) where: Base-Base interactions energy: -173.157 where: short stacking energy: -103.407 Base-Backbone interact. energy: -0.370 local terms energy: -107.867855 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -289.375937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.375937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.493611 (E_RNA) where: Base-Base interactions energy: -186.893 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.296 local terms energy: -102.305189 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -276.896852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.896852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.277087 (E_RNA) where: Base-Base interactions energy: -172.611 where: short stacking energy: -95.371 Base-Backbone interact. energy: -0.632 local terms energy: -104.034040 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -21.344 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: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -260.110735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.110735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.262537 (E_RNA) where: Base-Base interactions energy: -156.135 where: short stacking energy: -92.464 Base-Backbone interact. energy: -0.068 local terms energy: -104.058817 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -248.317936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.317936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.415247 (E_RNA) where: Base-Base interactions energy: -152.327 where: short stacking energy: -89.661 Base-Backbone interact. energy: -0.361 local terms energy: -95.727400 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -17.548 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: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -232.738148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.738148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.943165 (E_RNA) where: Base-Base interactions energy: -143.040 where: short stacking energy: -83.023 Base-Backbone interact. energy: 0.309 local terms energy: -90.212672 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -19.579 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: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -241.217994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.217994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.273173 (E_RNA) where: Base-Base interactions energy: -156.594 where: short stacking energy: -83.510 Base-Backbone interact. energy: 3.085 local terms energy: -87.764241 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -189.216550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.216550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.510100 (E_RNA) where: Base-Base interactions energy: -103.869 where: short stacking energy: -62.305 Base-Backbone interact. energy: -0.154 local terms energy: -87.486739 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -213.330842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.330842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.475001 (E_RNA) where: Base-Base interactions energy: -138.129 where: short stacking energy: -79.027 Base-Backbone interact. energy: 2.927 local terms energy: -78.273349 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -14.407 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: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -228.076107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.076107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.481493 (E_RNA) where: Base-Base interactions energy: -139.144 where: short stacking energy: -73.649 Base-Backbone interact. energy: -0.285 local terms energy: -89.052772 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -276.794466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.794466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.293049 (E_RNA) where: Base-Base interactions energy: -171.046 where: short stacking energy: -101.249 Base-Backbone interact. energy: -0.116 local terms energy: -106.130364 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -28.014 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: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -269.642566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.642566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.887869 (E_RNA) where: Base-Base interactions energy: -170.777 where: short stacking energy: -100.381 Base-Backbone interact. energy: -1.849 local terms energy: -97.262063 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -17.727 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: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -274.402451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.402451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.403787 (E_RNA) where: Base-Base interactions energy: -179.188 where: short stacking energy: -90.589 Base-Backbone interact. energy: -0.703 local terms energy: -94.512915 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -261.581846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.581846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.586883 (E_RNA) where: Base-Base interactions energy: -161.945 where: short stacking energy: -83.543 Base-Backbone interact. energy: -0.640 local terms energy: -99.001434 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -26.049 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: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -252.322562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.322562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.446623 (E_RNA) where: Base-Base interactions energy: -153.759 where: short stacking energy: -94.795 Base-Backbone interact. energy: -1.004 local terms energy: -97.683572 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -24.137 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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -239.925823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.925823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.017917 (E_RNA) where: Base-Base interactions energy: -152.210 where: short stacking energy: -85.390 Base-Backbone interact. energy: -0.281 local terms energy: -87.526546 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -18.434 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: 149 Temperature: 1.200000 Total energy: -221.847263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.847263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.886026 (E_RNA) where: Base-Base interactions energy: -136.177 where: short stacking energy: -77.812 Base-Backbone interact. energy: 0.130 local terms energy: -85.838641 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -14.053 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -218.380337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.380337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.892635 (E_RNA) where: Base-Base interactions energy: -137.331 where: short stacking energy: -87.121 Base-Backbone interact. energy: -1.374 local terms energy: -80.187367 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -19.716 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -187.763828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.763828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.200281 (E_RNA) where: Base-Base interactions energy: -112.787 where: short stacking energy: -70.392 Base-Backbone interact. energy: 0.391 local terms energy: -76.804638 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -209.698359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.698359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.940792 (E_RNA) where: Base-Base interactions energy: -123.991 where: short stacking energy: -74.190 Base-Backbone interact. energy: -1.236 local terms energy: -84.713716 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -289.518636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.518636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.575306 (E_RNA) where: Base-Base interactions energy: -178.440 where: short stacking energy: -111.344 Base-Backbone interact. energy: -0.837 local terms energy: -110.297700 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -28.687 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: 150 Temperature: 0.950000 Total energy: -266.171542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.171542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.179161 (E_RNA) where: Base-Base interactions energy: -168.869 where: short stacking energy: -99.848 Base-Backbone interact. energy: -1.462 local terms energy: -95.847802 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -274.706986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.706986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.882603 (E_RNA) where: Base-Base interactions energy: -171.210 where: short stacking energy: -100.929 Base-Backbone interact. energy: -0.085 local terms energy: -103.587221 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -24.266 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: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -262.220893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.220893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.241257 (E_RNA) where: Base-Base interactions energy: -167.396 where: short stacking energy: -88.806 Base-Backbone interact. energy: -1.264 local terms energy: -93.581732 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -254.601090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.601090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.766352 (E_RNA) where: Base-Base interactions energy: -158.241 where: short stacking energy: -95.380 Base-Backbone interact. energy: -0.840 local terms energy: -95.684878 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -22.884 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: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -229.798234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.798234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.868860 (E_RNA) where: Base-Base interactions energy: -140.156 where: short stacking energy: -74.630 Base-Backbone interact. energy: -0.557 local terms energy: -89.155846 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -11.877 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -226.512182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.512182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.594946 (E_RNA) where: Base-Base interactions energy: -146.316 where: short stacking energy: -87.921 Base-Backbone interact. energy: 0.310 local terms energy: -80.589268 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -15.218 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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -198.594374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.594374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.729229 (E_RNA) where: Base-Base interactions energy: -124.848 where: short stacking energy: -65.025 Base-Backbone interact. energy: -0.033 local terms energy: -73.848828 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -13.183 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: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -194.785093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.785093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.921528 (E_RNA) where: Base-Base interactions energy: -122.648 where: short stacking energy: -62.944 Base-Backbone interact. energy: 0.343 local terms energy: -72.616431 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -170.799070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.799070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.622976 (E_RNA) where: Base-Base interactions energy: -96.063 where: short stacking energy: -63.351 Base-Backbone interact. energy: 0.067 local terms energy: -79.626835 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -296.539121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.539121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.691491 (E_RNA) where: Base-Base interactions energy: -185.519 where: short stacking energy: -112.672 Base-Backbone interact. energy: 0.235 local terms energy: -111.407994 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -31.948 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: 151 Temperature: 0.950000 Total energy: -285.316911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.316911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.434386 (E_RNA) where: Base-Base interactions energy: -182.802 where: short stacking energy: -101.027 Base-Backbone interact. energy: -0.133 local terms energy: -102.499761 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -260.133886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.133886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.394579 (E_RNA) where: Base-Base interactions energy: -159.912 where: short stacking energy: -101.037 Base-Backbone interact. energy: -0.054 local terms energy: -100.429248 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -23.428 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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -268.767480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.767480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.843700 (E_RNA) where: Base-Base interactions energy: -165.566 where: short stacking energy: -95.499 Base-Backbone interact. energy: -1.209 local terms energy: -102.068274 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -24.505 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: 151 Temperature: 1.100000 Total energy: -248.110453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.110453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.363086 (E_RNA) where: Base-Base interactions energy: -143.385 where: short stacking energy: -90.093 Base-Backbone interact. energy: -0.512 local terms energy: -104.466746 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -25.398 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -238.480453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.480453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.860974 (E_RNA) where: Base-Base interactions energy: -150.188 where: short stacking energy: -85.568 Base-Backbone interact. energy: 0.432 local terms energy: -89.104393 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -22.643 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -221.198503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.198503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.226371 (E_RNA) where: Base-Base interactions energy: -135.033 where: short stacking energy: -76.365 Base-Backbone interact. energy: -0.199 local terms energy: -85.994585 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -212.530006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.530006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.699851 (E_RNA) where: Base-Base interactions energy: -136.383 where: short stacking energy: -65.267 Base-Backbone interact. energy: -0.131 local terms energy: -76.186085 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -191.703090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.703090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.545251 (E_RNA) where: Base-Base interactions energy: -116.064 where: short stacking energy: -65.682 Base-Backbone interact. energy: -1.253 local terms energy: -75.228210 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -14.491 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -193.161100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.161100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.645699 (E_RNA) where: Base-Base interactions energy: -109.508 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.232 local terms energy: -83.905663 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -13.529 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -291.485630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.485630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.485630 (E_RNA) where: Base-Base interactions energy: -185.330 where: short stacking energy: -107.045 Base-Backbone interact. energy: -0.619 local terms energy: -105.537144 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -276.118420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.118420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.118420 (E_RNA) where: Base-Base interactions energy: -171.207 where: short stacking energy: -102.522 Base-Backbone interact. energy: 1.376 local terms energy: -106.287171 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -268.396374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.396374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.478171 (E_RNA) where: Base-Base interactions energy: -164.881 where: short stacking energy: -87.947 Base-Backbone interact. energy: 0.484 local terms energy: -104.080853 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -18.934 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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -259.237282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.237282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.442949 (E_RNA) where: Base-Base interactions energy: -162.315 where: short stacking energy: -90.993 Base-Backbone interact. energy: -1.002 local terms energy: -96.126041 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -24.015 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -235.869926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.869926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.974794 (E_RNA) where: Base-Base interactions energy: -144.773 where: short stacking energy: -82.428 Base-Backbone interact. energy: 0.150 local terms energy: -91.352227 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -15.962 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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -258.446751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.446751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.604977 (E_RNA) where: Base-Base interactions energy: -164.716 where: short stacking energy: -85.726 Base-Backbone interact. energy: -0.271 local terms energy: -93.617506 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -20.505 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: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -242.504151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.504151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.584438 (E_RNA) where: Base-Base interactions energy: -155.265 where: short stacking energy: -85.183 Base-Backbone interact. energy: 1.422 local terms energy: -88.741983 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -24.456 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: 152 Temperature: 1.250000 Total energy: -220.248581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.248581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.481213 (E_RNA) where: Base-Base interactions energy: -132.979 where: short stacking energy: -75.569 Base-Backbone interact. energy: -0.009 local terms energy: -87.493342 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -14.744 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -177.523978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.523978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.209261 (E_RNA) where: Base-Base interactions energy: -100.847 where: short stacking energy: -48.253 Base-Backbone interact. energy: -0.851 local terms energy: -78.511016 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -177.629613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.629613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.152108 (E_RNA) where: Base-Base interactions energy: -106.154 where: short stacking energy: -59.347 Base-Backbone interact. energy: -0.198 local terms energy: -71.800462 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -291.905472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.905472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.992479 (E_RNA) where: Base-Base interactions energy: -181.740 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.630 local terms energy: -109.621717 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -270.626698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.626698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.745245 (E_RNA) where: Base-Base interactions energy: -172.105 where: short stacking energy: -104.051 Base-Backbone interact. energy: -0.030 local terms energy: -98.609807 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -257.352868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.352868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.513935 (E_RNA) where: Base-Base interactions energy: -161.549 where: short stacking energy: -94.236 Base-Backbone interact. energy: -0.108 local terms energy: -95.856130 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -20.136 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: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -252.170021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.170021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.327686 (E_RNA) where: Base-Base interactions energy: -155.311 where: short stacking energy: -97.703 Base-Backbone interact. energy: -0.003 local terms energy: -97.013276 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -22.446 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: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -242.503854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.503854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.681322 (E_RNA) where: Base-Base interactions energy: -151.848 where: short stacking energy: -91.734 Base-Backbone interact. energy: -0.122 local terms energy: -90.711088 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -22.650 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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -235.070567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.070567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.147712 (E_RNA) where: Base-Base interactions energy: -149.088 where: short stacking energy: -86.427 Base-Backbone interact. energy: -0.313 local terms energy: -85.746214 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -233.675550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.675550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.715766 (E_RNA) where: Base-Base interactions energy: -151.139 where: short stacking energy: -79.685 Base-Backbone interact. energy: -0.052 local terms energy: -82.524986 where: bonds (distance) C4'-P energy: -9.628 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -195.006122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.006122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.987972 (E_RNA) where: Base-Base interactions energy: -122.018 where: short stacking energy: -80.877 Base-Backbone interact. energy: -0.088 local terms energy: -74.882109 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -209.569151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.569151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.639264 (E_RNA) where: Base-Base interactions energy: -124.317 where: short stacking energy: -69.230 Base-Backbone interact. energy: 0.377 local terms energy: -85.699034 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -17.449 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: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -180.943482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.943482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.242312 (E_RNA) where: Base-Base interactions energy: -110.128 where: short stacking energy: -56.433 Base-Backbone interact. energy: -0.145 local terms energy: -70.968775 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -288.759142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.759142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.759142 (E_RNA) where: Base-Base interactions energy: -183.880 where: short stacking energy: -103.296 Base-Backbone interact. energy: -1.005 local terms energy: -103.874620 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -269.462553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.462553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.511586 (E_RNA) where: Base-Base interactions energy: -166.076 where: short stacking energy: -104.312 Base-Backbone interact. energy: -0.730 local terms energy: -102.705336 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -251.088088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.088088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.098756 (E_RNA) where: Base-Base interactions energy: -166.691 where: short stacking energy: -96.647 Base-Backbone interact. energy: -0.167 local terms energy: -84.240923 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -249.866120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.866120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.927712 (E_RNA) where: Base-Base interactions energy: -156.102 where: short stacking energy: -94.247 Base-Backbone interact. energy: -0.018 local terms energy: -93.806904 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -29.141 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: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -246.039406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.039406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.199639 (E_RNA) where: Base-Base interactions energy: -151.255 where: short stacking energy: -86.837 Base-Backbone interact. energy: -0.147 local terms energy: -94.797757 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -19.273 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: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -254.134341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.134341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.154304 (E_RNA) where: Base-Base interactions energy: -169.514 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.005 local terms energy: -84.635835 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -24.572 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: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -227.050936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.050936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.326637 (E_RNA) where: Base-Base interactions energy: -142.020 where: short stacking energy: -81.810 Base-Backbone interact. energy: -0.410 local terms energy: -84.897237 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -17.278 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -189.079253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.079253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.785709 (E_RNA) where: Base-Base interactions energy: -114.802 where: short stacking energy: -57.094 Base-Backbone interact. energy: -0.510 local terms energy: -74.474113 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -213.139620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.139620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.988086 (E_RNA) where: Base-Base interactions energy: -130.176 where: short stacking energy: -74.948 Base-Backbone interact. energy: -0.435 local terms energy: -83.377876 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -217.925042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.925042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.100826 (E_RNA) where: Base-Base interactions energy: -138.367 where: short stacking energy: -69.384 Base-Backbone interact. energy: -0.357 local terms energy: -79.376782 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -14.127 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: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -285.878395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.878395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.939816 (E_RNA) where: Base-Base interactions energy: -185.866 where: short stacking energy: -103.300 Base-Backbone interact. energy: -0.915 local terms energy: -99.158813 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -25.804 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: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -271.186203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.186203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.247369 (E_RNA) where: Base-Base interactions energy: -168.193 where: short stacking energy: -107.018 Base-Backbone interact. energy: -1.401 local terms energy: -101.653380 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -20.601 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -267.215626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.215626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.237695 (E_RNA) where: Base-Base interactions energy: -159.292 where: short stacking energy: -94.920 Base-Backbone interact. energy: -0.690 local terms energy: -107.255429 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -261.236385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.236385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.236385 (E_RNA) where: Base-Base interactions energy: -158.520 where: short stacking energy: -91.264 Base-Backbone interact. energy: -0.670 local terms energy: -102.046489 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -21.633 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: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -245.948344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.948344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.134012 (E_RNA) where: Base-Base interactions energy: -150.343 where: short stacking energy: -91.562 Base-Backbone interact. energy: 1.421 local terms energy: -97.212030 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -21.871 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: 155 Temperature: 1.150000 Total energy: -238.961598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.961598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.119239 (E_RNA) where: Base-Base interactions energy: -157.104 where: short stacking energy: -79.951 Base-Backbone interact. energy: 0.223 local terms energy: -82.238238 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -16.574 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: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -230.490720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.490720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.700557 (E_RNA) where: Base-Base interactions energy: -145.867 where: short stacking energy: -88.687 Base-Backbone interact. energy: -0.801 local terms energy: -84.032699 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -17.952 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: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -193.367988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.367988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.289923 (E_RNA) where: Base-Base interactions energy: -112.520 where: short stacking energy: -63.587 Base-Backbone interact. energy: -0.084 local terms energy: -82.685905 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -203.182245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.182245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.444683 (E_RNA) where: Base-Base interactions energy: -120.244 where: short stacking energy: -66.318 Base-Backbone interact. energy: -0.081 local terms energy: -83.120141 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -190.057153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.057153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.311068 (E_RNA) where: Base-Base interactions energy: -118.526 where: short stacking energy: -64.267 Base-Backbone interact. energy: -0.255 local terms energy: -71.529315 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -293.238413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.238413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.265110 (E_RNA) where: Base-Base interactions energy: -175.407 where: short stacking energy: -95.860 Base-Backbone interact. energy: -3.170 local terms energy: -114.688534 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -273.877393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.877393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.941529 (E_RNA) where: Base-Base interactions energy: -180.743 where: short stacking energy: -98.172 Base-Backbone interact. energy: -0.040 local terms energy: -93.158194 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -20.693 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: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -265.006778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.006778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.247387 (E_RNA) where: Base-Base interactions energy: -159.014 where: short stacking energy: -90.660 Base-Backbone interact. energy: -0.756 local terms energy: -105.476830 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -24.448 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -259.761644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.761644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.844941 (E_RNA) where: Base-Base interactions energy: -154.576 where: short stacking energy: -89.347 Base-Backbone interact. energy: -0.116 local terms energy: -105.153016 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -233.983447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.983447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.983447 (E_RNA) where: Base-Base interactions energy: -157.067 where: short stacking energy: -90.838 Base-Backbone interact. energy: 0.121 local terms energy: -77.037512 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -227.734884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.734884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.832847 (E_RNA) where: Base-Base interactions energy: -145.430 where: short stacking energy: -81.090 Base-Backbone interact. energy: -1.397 local terms energy: -81.005544 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -12.301 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -236.030513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.030513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.167606 (E_RNA) where: Base-Base interactions energy: -148.761 where: short stacking energy: -82.801 Base-Backbone interact. energy: 0.045 local terms energy: -87.451497 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -17.922 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: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -191.648228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.648228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.676828 (E_RNA) where: Base-Base interactions energy: -115.517 where: short stacking energy: -72.163 Base-Backbone interact. energy: -0.478 local terms energy: -78.681088 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 3.029 (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: 156 Temperature: 1.300000 Total energy: -195.816485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.816485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.421166 (E_RNA) where: Base-Base interactions energy: -115.136 where: short stacking energy: -66.862 Base-Backbone interact. energy: -0.323 local terms energy: -80.962832 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -13.853 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: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -187.795183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.795183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.846620 (E_RNA) where: Base-Base interactions energy: -126.110 where: short stacking energy: -68.714 Base-Backbone interact. energy: -1.420 local terms energy: -60.316731 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -8.604 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -19.492 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: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -276.258329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.258329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.424740 (E_RNA) where: Base-Base interactions energy: -179.892 where: short stacking energy: -105.318 Base-Backbone interact. energy: 0.739 local terms energy: -97.272096 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -24.226 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: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -276.698390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.698390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.818844 (E_RNA) where: Base-Base interactions energy: -170.591 where: short stacking energy: -86.404 Base-Backbone interact. energy: -0.145 local terms energy: -106.083060 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -24.204 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: 157 Temperature: 1.000000 Total energy: -258.322836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.322836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.330821 (E_RNA) where: Base-Base interactions energy: -161.980 where: short stacking energy: -95.374 Base-Backbone interact. energy: -0.555 local terms energy: -95.795893 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -255.377050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.377050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.644848 (E_RNA) where: Base-Base interactions energy: -160.359 where: short stacking energy: -97.459 Base-Backbone interact. energy: -0.625 local terms energy: -94.660512 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -257.232032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.232032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.593169 (E_RNA) where: Base-Base interactions energy: -159.553 where: short stacking energy: -92.887 Base-Backbone interact. energy: -0.330 local terms energy: -97.710579 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -20.220 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: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -221.446605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.446605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.721679 (E_RNA) where: Base-Base interactions energy: -148.221 where: short stacking energy: -70.481 Base-Backbone interact. energy: -0.072 local terms energy: -73.428418 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -233.083207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.083207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.248844 (E_RNA) where: Base-Base interactions energy: -146.211 where: short stacking energy: -75.953 Base-Backbone interact. energy: -0.162 local terms energy: -86.875768 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -212.470031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.470031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.663606 (E_RNA) where: Base-Base interactions energy: -132.985 where: short stacking energy: -68.289 Base-Backbone interact. energy: -0.186 local terms energy: -79.492116 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -12.399 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: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -201.373769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.373769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.895089 (E_RNA) where: Base-Base interactions energy: -125.904 where: short stacking energy: -71.889 Base-Backbone interact. energy: -0.438 local terms energy: -75.552220 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -8.791 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: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -199.776511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.776511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.855613 (E_RNA) where: Base-Base interactions energy: -119.608 where: short stacking energy: -58.759 Base-Backbone interact. energy: -0.177 local terms energy: -80.069909 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -14.428 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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -277.787851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.787851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.864193 (E_RNA) where: Base-Base interactions energy: -173.029 where: short stacking energy: -98.086 Base-Backbone interact. energy: -0.681 local terms energy: -104.153771 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -23.745 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: 158 Temperature: 0.950000 Total energy: -267.102851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.102851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.194712 (E_RNA) where: Base-Base interactions energy: -168.835 where: short stacking energy: -91.621 Base-Backbone interact. energy: -0.550 local terms energy: -97.808782 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -269.728187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.728187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.731761 (E_RNA) where: Base-Base interactions energy: -165.003 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.643 local terms energy: -104.086209 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -254.367343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.367343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.402504 (E_RNA) where: Base-Base interactions energy: -163.640 where: short stacking energy: -83.076 Base-Backbone interact. energy: 0.249 local terms energy: -91.010989 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -15.530 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: 158 Temperature: 1.100000 Total energy: -244.851305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.851305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.911607 (E_RNA) where: Base-Base interactions energy: -150.013 where: short stacking energy: -90.063 Base-Backbone interact. energy: -0.475 local terms energy: -94.423321 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -17.907 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: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -223.034013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.034013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.052733 (E_RNA) where: Base-Base interactions energy: -142.570 where: short stacking energy: -81.820 Base-Backbone interact. energy: -0.189 local terms energy: -80.293910 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -19.469 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: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -210.855389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.855389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.865589 (E_RNA) where: Base-Base interactions energy: -131.454 where: short stacking energy: -64.489 Base-Backbone interact. energy: 0.763 local terms energy: -80.174654 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -204.873861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.873861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.890505 (E_RNA) where: Base-Base interactions energy: -132.187 where: short stacking energy: -61.937 Base-Backbone interact. energy: -0.386 local terms energy: -72.317758 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -9.553 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -212.251627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.251627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.444314 (E_RNA) where: Base-Base interactions energy: -136.693 where: short stacking energy: -74.627 Base-Backbone interact. energy: -0.065 local terms energy: -75.686464 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -188.319555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.319555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.501880 (E_RNA) where: Base-Base interactions energy: -118.437 where: short stacking energy: -67.258 Base-Backbone interact. energy: 0.116 local terms energy: -70.180928 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -279.596158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.596158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.621177 (E_RNA) where: Base-Base interactions energy: -176.659 where: short stacking energy: -109.420 Base-Backbone interact. energy: -0.138 local terms energy: -102.823667 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -281.572127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.572127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.608282 (E_RNA) where: Base-Base interactions energy: -174.567 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.944 local terms energy: -106.096699 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -27.472 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: 159 Temperature: 1.000000 Total energy: -257.720968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.720968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.804239 (E_RNA) where: Base-Base interactions energy: -160.278 where: short stacking energy: -96.850 Base-Backbone interact. energy: -1.678 local terms energy: -95.848439 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -18.914 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: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -267.388467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.388467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.388467 (E_RNA) where: Base-Base interactions energy: -177.642 where: short stacking energy: -89.226 Base-Backbone interact. energy: -0.098 local terms energy: -89.648396 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -246.181839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.181839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.270650 (E_RNA) where: Base-Base interactions energy: -151.030 where: short stacking energy: -84.738 Base-Backbone interact. energy: -0.644 local terms energy: -94.596200 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -234.140972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.140972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.226887 (E_RNA) where: Base-Base interactions energy: -142.583 where: short stacking energy: -85.163 Base-Backbone interact. energy: -0.395 local terms energy: -91.248723 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -220.879509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.879509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.022453 (E_RNA) where: Base-Base interactions energy: -138.669 where: short stacking energy: -75.862 Base-Backbone interact. energy: -0.197 local terms energy: -82.156444 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -225.646530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.646530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.820858 (E_RNA) where: Base-Base interactions energy: -138.150 where: short stacking energy: -82.059 Base-Backbone interact. energy: -0.063 local terms energy: -87.607548 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -20.753 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: 159 Temperature: 1.300000 Total energy: -227.323389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.323389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.568487 (E_RNA) where: Base-Base interactions energy: -143.211 where: short stacking energy: -80.421 Base-Backbone interact. energy: -0.638 local terms energy: -83.719393 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -24.013 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: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -198.056437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.056437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.583918 (E_RNA) where: Base-Base interactions energy: -116.964 where: short stacking energy: -60.365 Base-Backbone interact. energy: -0.606 local terms energy: -81.014258 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -14.064 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: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -282.073757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.073757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.154454 (E_RNA) where: Base-Base interactions energy: -170.137 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.109 local terms energy: -111.909229 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -271.683264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.683264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.899341 (E_RNA) where: Base-Base interactions energy: -170.456 where: short stacking energy: -105.918 Base-Backbone interact. energy: -1.817 local terms energy: -99.625922 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -24.246 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: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -277.252291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.252291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.270063 (E_RNA) where: Base-Base interactions energy: -182.350 where: short stacking energy: -98.131 Base-Backbone interact. energy: -0.074 local terms energy: -94.846067 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -23.095 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -263.650552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.650552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.687918 (E_RNA) where: Base-Base interactions energy: -157.860 where: short stacking energy: -100.714 Base-Backbone interact. energy: -1.027 local terms energy: -104.801633 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -25.447 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -264.112999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.112999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.119925 (E_RNA) where: Base-Base interactions energy: -166.301 where: short stacking energy: -93.720 Base-Backbone interact. energy: -0.646 local terms energy: -97.173216 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -21.570 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: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -231.723150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.723150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.845351 (E_RNA) where: Base-Base interactions energy: -148.325 where: short stacking energy: -73.247 Base-Backbone interact. energy: -0.194 local terms energy: -83.326826 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -231.473608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.473608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.663290 (E_RNA) where: Base-Base interactions energy: -139.388 where: short stacking energy: -81.809 Base-Backbone interact. energy: 1.043 local terms energy: -93.318174 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -22.904 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: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -216.036982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.036982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.074233 (E_RNA) where: Base-Base interactions energy: -142.506 where: short stacking energy: -80.408 Base-Backbone interact. energy: 1.855 local terms energy: -75.423349 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -10.503 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -20.375 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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -176.790872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.790872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.191713 (E_RNA) where: Base-Base interactions energy: -110.569 where: short stacking energy: -54.825 Base-Backbone interact. energy: -0.104 local terms energy: -66.518374 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -3.102 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: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -206.311308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.311308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.931869 (E_RNA) where: Base-Base interactions energy: -130.897 where: short stacking energy: -77.491 Base-Backbone interact. energy: 1.800 local terms energy: -77.835030 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -9.437 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -20.827 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: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -272.930807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.930807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.142025 (E_RNA) where: Base-Base interactions energy: -167.775 where: short stacking energy: -101.762 Base-Backbone interact. energy: -0.114 local terms energy: -105.252839 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -28.209 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: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -270.813401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.813401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.046054 (E_RNA) where: Base-Base interactions energy: -172.352 where: short stacking energy: -100.341 Base-Backbone interact. energy: -0.842 local terms energy: -97.852134 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -24.084 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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -279.656454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.656454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.545941 (E_RNA) where: Base-Base interactions energy: -166.708 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.619 local terms energy: -113.218453 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -263.516976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.516976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.549554 (E_RNA) where: Base-Base interactions energy: -165.435 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.307 local terms energy: -97.807722 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -19.473 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -252.281630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.281630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.388478 (E_RNA) where: Base-Base interactions energy: -158.695 where: short stacking energy: -92.971 Base-Backbone interact. energy: -0.696 local terms energy: -92.998105 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -239.526374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.526374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.583932 (E_RNA) where: Base-Base interactions energy: -141.717 where: short stacking energy: -85.474 Base-Backbone interact. energy: -0.101 local terms energy: -97.766145 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -232.121071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.121071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.187436 (E_RNA) where: Base-Base interactions energy: -137.258 where: short stacking energy: -81.979 Base-Backbone interact. energy: 0.384 local terms energy: -95.313357 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -198.744485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.744485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.810572 (E_RNA) where: Base-Base interactions energy: -119.013 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.249 local terms energy: -79.548750 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -13.171 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: 161 Temperature: 1.300000 Total energy: -214.047714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.047714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.160824 (E_RNA) where: Base-Base interactions energy: -134.212 where: short stacking energy: -76.317 Base-Backbone interact. energy: -0.204 local terms energy: -79.744413 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -14.658 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -194.106069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.106069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.143897 (E_RNA) where: Base-Base interactions energy: -129.448 where: short stacking energy: -61.223 Base-Backbone interact. energy: -0.154 local terms energy: -64.541588 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -11.811 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: 162 Temperature: 0.900000 Total energy: -268.642559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.642559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.646602 (E_RNA) where: Base-Base interactions energy: -166.390 where: short stacking energy: -92.721 Base-Backbone interact. energy: -1.321 local terms energy: -100.935340 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -268.874475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.874475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.908534 (E_RNA) where: Base-Base interactions energy: -169.087 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.031 local terms energy: -99.790615 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -29.649 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -260.592285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.592285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.772753 (E_RNA) where: Base-Base interactions energy: -164.438 where: short stacking energy: -81.332 Base-Backbone interact. energy: -0.183 local terms energy: -96.151909 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -20.645 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -261.899404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.899404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.948250 (E_RNA) where: Base-Base interactions energy: -157.320 where: short stacking energy: -90.005 Base-Backbone interact. energy: -1.457 local terms energy: -103.171125 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -259.989317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.989317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.025643 (E_RNA) where: Base-Base interactions energy: -157.154 where: short stacking energy: -92.247 Base-Backbone interact. energy: -0.223 local terms energy: -102.648603 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -23.771 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -248.136030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.136030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.202915 (E_RNA) where: Base-Base interactions energy: -163.469 where: short stacking energy: -91.345 Base-Backbone interact. energy: 2.244 local terms energy: -86.977076 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -260.635004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.635004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.915692 (E_RNA) where: Base-Base interactions energy: -168.932 where: short stacking energy: -93.636 Base-Backbone interact. energy: -0.188 local terms energy: -91.795843 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -195.195448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.195448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.267731 (E_RNA) where: Base-Base interactions energy: -119.816 where: short stacking energy: -65.805 Base-Backbone interact. energy: 4.230 local terms energy: -79.681811 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -14.250 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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -214.559298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.559298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.029832 (E_RNA) where: Base-Base interactions energy: -145.896 where: short stacking energy: -86.381 Base-Backbone interact. energy: -0.022 local terms energy: -69.111689 where: bonds (distance) C4'-P energy: -8.639 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -1.403 tors. eta vs tors. theta energy: -20.519 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: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -212.444563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.444563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.505519 (E_RNA) where: Base-Base interactions energy: -130.946 where: short stacking energy: -59.943 Base-Backbone interact. energy: -1.088 local terms energy: -80.471413 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -12.554 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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -277.895915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.895915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.915646 (E_RNA) where: Base-Base interactions energy: -177.388 where: short stacking energy: -99.550 Base-Backbone interact. energy: -1.213 local terms energy: -99.315453 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -272.526608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.526608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.526608 (E_RNA) where: Base-Base interactions energy: -173.285 where: short stacking energy: -93.900 Base-Backbone interact. energy: -2.398 local terms energy: -96.843401 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -251.554484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.554484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.581946 (E_RNA) where: Base-Base interactions energy: -153.096 where: short stacking energy: -76.813 Base-Backbone interact. energy: -0.771 local terms energy: -97.714755 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -270.996116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.996116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.034273 (E_RNA) where: Base-Base interactions energy: -166.197 where: short stacking energy: -99.435 Base-Backbone interact. energy: -0.362 local terms energy: -104.474915 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -256.650965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.650965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.720122 (E_RNA) where: Base-Base interactions energy: -163.789 where: short stacking energy: -102.754 Base-Backbone interact. energy: -0.013 local terms energy: -92.918113 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -24.204 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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -252.915019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.915019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.583449 (E_RNA) where: Base-Base interactions energy: -165.181 where: short stacking energy: -87.854 Base-Backbone interact. energy: -0.059 local terms energy: -88.344210 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -225.624000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.624000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.679769 (E_RNA) where: Base-Base interactions energy: -144.640 where: short stacking energy: -83.566 Base-Backbone interact. energy: -0.270 local terms energy: -80.769660 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -221.416620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.416620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.423523 (E_RNA) where: Base-Base interactions energy: -146.491 where: short stacking energy: -78.818 Base-Backbone interact. energy: 0.346 local terms energy: -79.278469 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -219.528414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.528414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.552842 (E_RNA) where: Base-Base interactions energy: -135.132 where: short stacking energy: -80.311 Base-Backbone interact. energy: -0.632 local terms energy: -83.788318 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -199.917935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.917935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.173326 (E_RNA) where: Base-Base interactions energy: -117.454 where: short stacking energy: -61.287 Base-Backbone interact. energy: -0.274 local terms energy: -82.446063 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -280.271494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.271494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.441917 (E_RNA) where: Base-Base interactions energy: -170.922 where: short stacking energy: -99.950 Base-Backbone interact. energy: -0.014 local terms energy: -109.505389 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -285.759304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.759304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.778851 (E_RNA) where: Base-Base interactions energy: -182.371 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.616 local terms energy: -102.792047 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -268.107767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.107767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.200358 (E_RNA) where: Base-Base interactions energy: -161.617 where: short stacking energy: -97.903 Base-Backbone interact. energy: -0.097 local terms energy: -106.486498 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -23.061 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: 164 Temperature: 1.050000 Total energy: -254.957448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.957448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.647450 (E_RNA) where: Base-Base interactions energy: -160.446 where: short stacking energy: -101.328 Base-Backbone interact. energy: -0.315 local terms energy: -95.886729 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -253.014226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.014226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.308134 (E_RNA) where: Base-Base interactions energy: -153.690 where: short stacking energy: -86.234 Base-Backbone interact. energy: -0.057 local terms energy: -99.561162 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -21.739 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: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -253.378627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.378627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.554044 (E_RNA) where: Base-Base interactions energy: -148.145 where: short stacking energy: -91.068 Base-Backbone interact. energy: -0.105 local terms energy: -105.303503 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -242.336562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.336562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.350763 (E_RNA) where: Base-Base interactions energy: -157.333 where: short stacking energy: -80.492 Base-Backbone interact. energy: 1.332 local terms energy: -86.349473 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -9.992 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -204.301311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.301311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.423717 (E_RNA) where: Base-Base interactions energy: -126.778 where: short stacking energy: -66.778 Base-Backbone interact. energy: -0.455 local terms energy: -77.190250 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -196.718023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.718023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.362278 (E_RNA) where: Base-Base interactions energy: -123.275 where: short stacking energy: -68.079 Base-Backbone interact. energy: 0.099 local terms energy: -75.186021 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -203.655640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.655640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.689667 (E_RNA) where: Base-Base interactions energy: -133.574 where: short stacking energy: -76.181 Base-Backbone interact. energy: -0.233 local terms energy: -69.882308 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -289.546817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.546817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.580134 (E_RNA) where: Base-Base interactions energy: -188.927 where: short stacking energy: -101.286 Base-Backbone interact. energy: 0.253 local terms energy: -100.906463 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -279.981610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.981610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.126428 (E_RNA) where: Base-Base interactions energy: -169.331 where: short stacking energy: -102.429 Base-Backbone interact. energy: -0.796 local terms energy: -109.999146 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -28.096 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: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -264.036852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.036852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.042367 (E_RNA) where: Base-Base interactions energy: -170.967 where: short stacking energy: -101.920 Base-Backbone interact. energy: -0.098 local terms energy: -92.977839 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -248.556794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.556794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.556794 (E_RNA) where: Base-Base interactions energy: -160.845 where: short stacking energy: -87.424 Base-Backbone interact. energy: 1.018 local terms energy: -88.728997 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -249.012266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.012266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.234450 (E_RNA) where: Base-Base interactions energy: -146.156 where: short stacking energy: -91.724 Base-Backbone interact. energy: -0.576 local terms energy: -102.502759 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -25.655 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: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -247.373419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.373419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.516865 (E_RNA) where: Base-Base interactions energy: -154.602 where: short stacking energy: -83.049 Base-Backbone interact. energy: -0.744 local terms energy: -92.170830 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -17.652 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: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -229.671608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.671608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.836251 (E_RNA) where: Base-Base interactions energy: -130.937 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.822 local terms energy: -98.077808 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -22.706 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -186.632459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.632459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.477738 (E_RNA) where: Base-Base interactions energy: -108.829 where: short stacking energy: -64.290 Base-Backbone interact. energy: -0.189 local terms energy: -78.459937 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -185.395665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.395665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.696105 (E_RNA) where: Base-Base interactions energy: -124.346 where: short stacking energy: -58.904 Base-Backbone interact. energy: -1.310 local terms energy: -60.040085 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -195.357239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.357239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.341117 (E_RNA) where: Base-Base interactions energy: -124.120 where: short stacking energy: -72.972 Base-Backbone interact. energy: -0.080 local terms energy: -72.141362 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -12.620 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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -299.185172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.185172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.560452 (E_RNA) where: Base-Base interactions energy: -195.510 where: short stacking energy: -100.692 Base-Backbone interact. energy: -0.095 local terms energy: -103.954841 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -25.411 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: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -273.456828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.456828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.545169 (E_RNA) where: Base-Base interactions energy: -166.124 where: short stacking energy: -101.469 Base-Backbone interact. energy: -0.414 local terms energy: -107.006763 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -27.150 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -256.903883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.903883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.911498 (E_RNA) where: Base-Base interactions energy: -163.225 where: short stacking energy: -97.369 Base-Backbone interact. energy: -1.202 local terms energy: -92.484336 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -270.905051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.905051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.032163 (E_RNA) where: Base-Base interactions energy: -179.684 where: short stacking energy: -90.470 Base-Backbone interact. energy: -0.437 local terms energy: -90.910724 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -16.916 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: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -261.128583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.128583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.546616 (E_RNA) where: Base-Base interactions energy: -157.100 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.285 local terms energy: -104.160891 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -19.321 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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -238.742102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.742102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.360894 (E_RNA) where: Base-Base interactions energy: -152.780 where: short stacking energy: -90.131 Base-Backbone interact. energy: -0.094 local terms energy: -86.486674 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -17.014 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -192.034066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.034066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.292795 (E_RNA) where: Base-Base interactions energy: -117.404 where: short stacking energy: -77.029 Base-Backbone interact. energy: 0.899 local terms energy: -79.787571 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 4.259 (S_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: 166 Temperature: 1.250000 Total energy: -214.663581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.663581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.818626 (E_RNA) where: Base-Base interactions energy: -134.331 where: short stacking energy: -71.175 Base-Backbone interact. energy: -0.355 local terms energy: -80.132591 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -215.476432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.476432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.585060 (E_RNA) where: Base-Base interactions energy: -130.476 where: short stacking energy: -67.935 Base-Backbone interact. energy: -0.134 local terms energy: -84.975340 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -14.599 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: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -179.795831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.795831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.212115 (E_RNA) where: Base-Base interactions energy: -104.475 where: short stacking energy: -49.496 Base-Backbone interact. energy: -0.251 local terms energy: -75.486634 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -11.315 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: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -294.632286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.632286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.636260 (E_RNA) where: Base-Base interactions energy: -192.492 where: short stacking energy: -99.640 Base-Backbone interact. energy: -0.582 local terms energy: -101.562831 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -283.538595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.538595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.582720 (E_RNA) where: Base-Base interactions energy: -178.203 where: short stacking energy: -105.780 Base-Backbone interact. energy: -0.424 local terms energy: -104.956316 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -257.626692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.626692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.626692 (E_RNA) where: Base-Base interactions energy: -156.221 where: short stacking energy: -86.998 Base-Backbone interact. energy: -0.034 local terms energy: -101.371954 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -261.792789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.792789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.921761 (E_RNA) where: Base-Base interactions energy: -166.299 where: short stacking energy: -100.842 Base-Backbone interact. energy: 0.216 local terms energy: -95.838822 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -26.313 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: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -251.903669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.903669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.939841 (E_RNA) where: Base-Base interactions energy: -153.117 where: short stacking energy: -76.600 Base-Backbone interact. energy: -0.736 local terms energy: -98.086863 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -15.712 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: 167 Temperature: 1.150000 Total energy: -230.324956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.324956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.531592 (E_RNA) where: Base-Base interactions energy: -140.642 where: short stacking energy: -72.624 Base-Backbone interact. energy: -0.238 local terms energy: -89.652319 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -16.667 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: 167 Temperature: 1.200000 Total energy: -254.931290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.931290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.312384 (E_RNA) where: Base-Base interactions energy: -151.749 where: short stacking energy: -99.423 Base-Backbone interact. energy: -0.015 local terms energy: -103.548239 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -28.159 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -218.104860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.104860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.293894 (E_RNA) where: Base-Base interactions energy: -132.022 where: short stacking energy: -71.505 Base-Backbone interact. energy: 0.165 local terms energy: -86.436479 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -15.157 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -204.411110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.411110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.681424 (E_RNA) where: Base-Base interactions energy: -133.265 where: short stacking energy: -71.587 Base-Backbone interact. energy: -0.369 local terms energy: -71.047408 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -9.983 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: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -213.613235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.613235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.634031 (E_RNA) where: Base-Base interactions energy: -128.203 where: short stacking energy: -66.200 Base-Backbone interact. energy: -0.218 local terms energy: -85.213578 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -290.757596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.757596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.792418 (E_RNA) where: Base-Base interactions energy: -175.778 where: short stacking energy: -106.775 Base-Backbone interact. energy: -0.100 local terms energy: -114.914720 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -291.785157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.785157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.897596 (E_RNA) where: Base-Base interactions energy: -191.954 where: short stacking energy: -109.291 Base-Backbone interact. energy: -0.142 local terms energy: -99.801574 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -266.878175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.878175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.002513 (E_RNA) where: Base-Base interactions energy: -162.291 where: short stacking energy: -96.607 Base-Backbone interact. energy: -0.033 local terms energy: -104.678277 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -25.428 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: 168 Temperature: 1.050000 Total energy: -259.582683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.582683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.585752 (E_RNA) where: Base-Base interactions energy: -163.833 where: short stacking energy: -89.267 Base-Backbone interact. energy: -0.058 local terms energy: -95.694409 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -18.337 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -237.393304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.393304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.598008 (E_RNA) where: Base-Base interactions energy: -153.708 where: short stacking energy: -77.368 Base-Backbone interact. energy: -1.054 local terms energy: -82.835997 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -14.795 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: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -242.310944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.310944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.568065 (E_RNA) where: Base-Base interactions energy: -147.736 where: short stacking energy: -83.568 Base-Backbone interact. energy: -0.072 local terms energy: -94.760123 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -17.726 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: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -243.429740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.429740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.480557 (E_RNA) where: Base-Base interactions energy: -161.715 where: short stacking energy: -95.139 Base-Backbone interact. energy: -0.143 local terms energy: -81.622431 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -20.901 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: 168 Temperature: 1.250000 Total energy: -211.555152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.555152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.081639 (E_RNA) where: Base-Base interactions energy: -129.617 where: short stacking energy: -78.982 Base-Backbone interact. energy: -0.746 local terms energy: -81.718162 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -18.982 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: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -215.850315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.850315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.956565 (E_RNA) where: Base-Base interactions energy: -136.138 where: short stacking energy: -73.718 Base-Backbone interact. energy: -0.784 local terms energy: -79.034301 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -212.604437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.604437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.779371 (E_RNA) where: Base-Base interactions energy: -133.045 where: short stacking energy: -75.857 Base-Backbone interact. energy: -0.906 local terms energy: -78.828496 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -298.811805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.811805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.837036 (E_RNA) where: Base-Base interactions energy: -191.654 where: short stacking energy: -98.730 Base-Backbone interact. energy: -0.737 local terms energy: -106.446107 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -269.935080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.935080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.935080 (E_RNA) where: Base-Base interactions energy: -172.114 where: short stacking energy: -104.112 Base-Backbone interact. energy: -0.772 local terms energy: -97.048607 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -268.474718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.474718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.547224 (E_RNA) where: Base-Base interactions energy: -163.152 where: short stacking energy: -102.325 Base-Backbone interact. energy: -0.646 local terms energy: -104.749875 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -28.199 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -251.442842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.442842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.736515 (E_RNA) where: Base-Base interactions energy: -152.240 where: short stacking energy: -83.102 Base-Backbone interact. energy: 0.404 local terms energy: -99.901231 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -17.638 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: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -254.919953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.919953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.333650 (E_RNA) where: Base-Base interactions energy: -149.465 where: short stacking energy: -92.709 Base-Backbone interact. energy: -0.306 local terms energy: -106.563280 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -234.931936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.931936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.971392 (E_RNA) where: Base-Base interactions energy: -157.446 where: short stacking energy: -88.357 Base-Backbone interact. energy: 0.146 local terms energy: -77.671288 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -23.857 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: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -227.829672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.829672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.285537 (E_RNA) where: Base-Base interactions energy: -146.336 where: short stacking energy: -84.671 Base-Backbone interact. energy: -0.215 local terms energy: -81.734467 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -12.291 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: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -228.415394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.415394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.556724 (E_RNA) where: Base-Base interactions energy: -140.590 where: short stacking energy: -81.709 Base-Backbone interact. energy: -0.386 local terms energy: -87.580210 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -18.362 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: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -203.392686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.392686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.427970 (E_RNA) where: Base-Base interactions energy: -124.525 where: short stacking energy: -70.777 Base-Backbone interact. energy: 1.276 local terms energy: -80.178627 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -192.929037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.929037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.253170 (E_RNA) where: Base-Base interactions energy: -115.307 where: short stacking energy: -56.813 Base-Backbone interact. energy: -0.544 local terms energy: -77.402558 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -301.035210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.035210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.069014 (E_RNA) where: Base-Base interactions energy: -190.861 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.795 local terms energy: -109.413696 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -26.014 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: 170 Temperature: 0.950000 Total energy: -291.484620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.484620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.784778 (E_RNA) where: Base-Base interactions energy: -187.662 where: short stacking energy: -111.109 Base-Backbone interact. energy: -0.040 local terms energy: -104.082170 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -258.768064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.768064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.958225 (E_RNA) where: Base-Base interactions energy: -163.086 where: short stacking energy: -88.563 Base-Backbone interact. energy: -0.502 local terms energy: -95.370164 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -21.047 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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -251.099385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.099385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.317592 (E_RNA) where: Base-Base interactions energy: -155.773 where: short stacking energy: -99.880 Base-Backbone interact. energy: -0.828 local terms energy: -94.717019 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -249.757398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.757398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.035936 (E_RNA) where: Base-Base interactions energy: -154.796 where: short stacking energy: -88.562 Base-Backbone interact. energy: -0.175 local terms energy: -95.065037 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -21.065 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: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -235.500261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.500261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.527086 (E_RNA) where: Base-Base interactions energy: -151.092 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.165 local terms energy: -84.270503 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -17.882 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: 170 Temperature: 1.200000 Total energy: -237.053906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.053906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.083526 (E_RNA) where: Base-Base interactions energy: -148.554 where: short stacking energy: -88.257 Base-Backbone interact. energy: -0.090 local terms energy: -88.439423 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -20.716 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: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -203.350204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.350204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.374335 (E_RNA) where: Base-Base interactions energy: -126.896 where: short stacking energy: -72.376 Base-Backbone interact. energy: -0.633 local terms energy: -75.845261 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -186.903966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.903966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.169110 (E_RNA) where: Base-Base interactions energy: -115.131 where: short stacking energy: -67.787 Base-Backbone interact. energy: 0.670 local terms energy: -77.708601 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -196.799544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.799544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.387301 (E_RNA) where: Base-Base interactions energy: -131.580 where: short stacking energy: -70.959 Base-Backbone interact. energy: 0.069 local terms energy: -65.876501 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -11.954 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: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -288.324298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.324298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.508085 (E_RNA) where: Base-Base interactions energy: -185.426 where: short stacking energy: -100.989 Base-Backbone interact. energy: -0.243 local terms energy: -102.839344 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -22.420 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: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -283.669549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.669549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.965573 (E_RNA) where: Base-Base interactions energy: -177.298 where: short stacking energy: -103.119 Base-Backbone interact. energy: -0.191 local terms energy: -106.476907 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -27.745 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: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -236.931249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.931249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.007540 (E_RNA) where: Base-Base interactions energy: -147.267 where: short stacking energy: -82.120 Base-Backbone interact. energy: -0.140 local terms energy: -89.600314 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -28.579 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -249.831553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.831553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.139937 (E_RNA) where: Base-Base interactions energy: -160.654 where: short stacking energy: -91.023 Base-Backbone interact. energy: -0.142 local terms energy: -89.344518 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -21.247 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: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -234.865484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.865484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.888023 (E_RNA) where: Base-Base interactions energy: -143.082 where: short stacking energy: -75.600 Base-Backbone interact. energy: -0.074 local terms energy: -91.731777 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -17.961 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: 171 Temperature: 1.150000 Total energy: -231.454768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.454768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.696243 (E_RNA) where: Base-Base interactions energy: -140.451 where: short stacking energy: -83.074 Base-Backbone interact. energy: -0.007 local terms energy: -91.237823 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -20.254 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: 171 Temperature: 1.200000 Total energy: -237.662056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.662056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.662056 (E_RNA) where: Base-Base interactions energy: -163.660 where: short stacking energy: -89.465 Base-Backbone interact. energy: -0.022 local terms energy: -73.980223 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -20.046 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: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -219.327325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.327325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.403270 (E_RNA) where: Base-Base interactions energy: -141.706 where: short stacking energy: -77.358 Base-Backbone interact. energy: 0.430 local terms energy: -78.127580 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -205.984458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.984458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.091667 (E_RNA) where: Base-Base interactions energy: -130.493 where: short stacking energy: -67.755 Base-Backbone interact. energy: -0.422 local terms energy: -75.176884 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -10.607 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: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -182.596334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.596334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.834677 (E_RNA) where: Base-Base interactions energy: -115.036 where: short stacking energy: -58.767 Base-Backbone interact. energy: -0.232 local terms energy: -67.566689 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -9.667 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: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -287.772515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.772515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.772515 (E_RNA) where: Base-Base interactions energy: -178.341 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.228 local terms energy: -109.203919 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -253.838853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.838853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.967747 (E_RNA) where: Base-Base interactions energy: -150.818 where: short stacking energy: -89.645 Base-Backbone interact. energy: -0.056 local terms energy: -103.093479 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -26.200 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: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -268.554475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.554475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.606268 (E_RNA) where: Base-Base interactions energy: -170.095 where: short stacking energy: -107.211 Base-Backbone interact. energy: -0.928 local terms energy: -97.583411 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -25.495 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: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -252.645507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.645507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.706547 (E_RNA) where: Base-Base interactions energy: -165.108 where: short stacking energy: -105.518 Base-Backbone interact. energy: -0.011 local terms energy: -87.587701 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -258.757010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.757010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.799809 (E_RNA) where: Base-Base interactions energy: -158.628 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.221 local terms energy: -99.950454 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -250.214486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.214486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.273878 (E_RNA) where: Base-Base interactions energy: -145.524 where: short stacking energy: -86.427 Base-Backbone interact. energy: -1.477 local terms energy: -103.272935 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -23.000 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: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -239.363822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.363822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.855698 (E_RNA) where: Base-Base interactions energy: -153.371 where: short stacking energy: -79.274 Base-Backbone interact. energy: -0.505 local terms energy: -85.979854 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -216.586078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.586078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.744355 (E_RNA) where: Base-Base interactions energy: -142.000 where: short stacking energy: -87.236 Base-Backbone interact. energy: -0.006 local terms energy: -74.738595 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -21.718 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -197.426743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.426743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.459842 (E_RNA) where: Base-Base interactions energy: -125.431 where: short stacking energy: -62.108 Base-Backbone interact. energy: -0.213 local terms energy: -71.815443 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -164.880334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.880334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.920541 (E_RNA) where: Base-Base interactions energy: -103.381 where: short stacking energy: -53.857 Base-Backbone interact. energy: -0.162 local terms energy: -62.377969 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -4.585 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: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -279.498865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.498865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.532636 (E_RNA) where: Base-Base interactions energy: -182.130 where: short stacking energy: -107.310 Base-Backbone interact. energy: -1.364 local terms energy: -96.039577 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -26.223 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: 173 Temperature: 0.950000 Total energy: -279.799433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.799433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.894288 (E_RNA) where: Base-Base interactions energy: -176.399 where: short stacking energy: -108.427 Base-Backbone interact. energy: -1.013 local terms energy: -102.482448 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -260.512213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.512213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.543737 (E_RNA) where: Base-Base interactions energy: -153.666 where: short stacking energy: -93.618 Base-Backbone interact. energy: -1.253 local terms energy: -105.624706 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -252.131601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.131601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.611161 (E_RNA) where: Base-Base interactions energy: -157.482 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.503 local terms energy: -94.626217 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -23.416 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -256.448839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.448839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.541375 (E_RNA) where: Base-Base interactions energy: -156.095 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.055 local terms energy: -100.391048 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -228.685159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.685159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.837932 (E_RNA) where: Base-Base interactions energy: -141.846 where: short stacking energy: -75.136 Base-Backbone interact. energy: -1.521 local terms energy: -85.471038 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -14.452 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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -198.110732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.110732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.377313 (E_RNA) where: Base-Base interactions energy: -116.119 where: short stacking energy: -66.895 Base-Backbone interact. energy: -0.110 local terms energy: -83.148285 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -248.356057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.356057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.464527 (E_RNA) where: Base-Base interactions energy: -156.631 where: short stacking energy: -85.577 Base-Backbone interact. energy: -0.249 local terms energy: -91.584295 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -211.762414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.762414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.112131 (E_RNA) where: Base-Base interactions energy: -128.940 where: short stacking energy: -76.663 Base-Backbone interact. energy: -0.142 local terms energy: -83.030542 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -19.242 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: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -192.734192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.734192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.961388 (E_RNA) where: Base-Base interactions energy: -112.467 where: short stacking energy: -59.446 Base-Backbone interact. energy: -0.286 local terms energy: -80.207977 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -18.544 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: 174 Temperature: 0.900000 Total energy: -287.477126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.477126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.527752 (E_RNA) where: Base-Base interactions energy: -179.444 where: short stacking energy: -98.864 Base-Backbone interact. energy: -0.306 local terms energy: -107.777764 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -276.302598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.302598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.316781 (E_RNA) where: Base-Base interactions energy: -174.813 where: short stacking energy: -94.050 Base-Backbone interact. energy: -0.849 local terms energy: -100.655301 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -21.258 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -266.441023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.441023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.606464 (E_RNA) where: Base-Base interactions energy: -157.507 where: short stacking energy: -92.302 Base-Backbone interact. energy: -0.215 local terms energy: -108.884332 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -25.212 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -262.426226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.426226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.426226 (E_RNA) where: Base-Base interactions energy: -162.499 where: short stacking energy: -92.436 Base-Backbone interact. energy: -0.194 local terms energy: -99.733781 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -253.580247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.580247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.494280 (E_RNA) where: Base-Base interactions energy: -165.402 where: short stacking energy: -94.616 Base-Backbone interact. energy: -0.750 local terms energy: -88.342439 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -237.807976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.807976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.566497 (E_RNA) where: Base-Base interactions energy: -148.509 where: short stacking energy: -90.098 Base-Backbone interact. energy: -0.095 local terms energy: -89.962265 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -225.027374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.027374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.185029 (E_RNA) where: Base-Base interactions energy: -133.216 where: short stacking energy: -70.982 Base-Backbone interact. energy: -0.141 local terms energy: -91.828616 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -183.161234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.161234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.489092 (E_RNA) where: Base-Base interactions energy: -109.379 where: short stacking energy: -58.731 Base-Backbone interact. energy: -0.285 local terms energy: -77.825438 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -168.159352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.159352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.187328 (E_RNA) where: Base-Base interactions energy: -107.826 where: short stacking energy: -56.124 Base-Backbone interact. energy: 3.423 local terms energy: -66.784720 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -1.815 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 3.028 (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: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -202.563771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.563771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.265324 (E_RNA) where: Base-Base interactions energy: -131.726 where: short stacking energy: -63.641 Base-Backbone interact. energy: -0.595 local terms energy: -70.944222 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -281.946395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.946395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099585 (E_RNA) where: Base-Base interactions energy: -179.354 where: short stacking energy: -103.741 Base-Backbone interact. energy: -1.516 local terms energy: -101.228755 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -19.462 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: 175 Temperature: 0.950000 Total energy: -288.760114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.760114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.883006 (E_RNA) where: Base-Base interactions energy: -179.327 where: short stacking energy: -97.270 Base-Backbone interact. energy: -0.012 local terms energy: -109.543670 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -25.603 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -265.342535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.342535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.485954 (E_RNA) where: Base-Base interactions energy: -170.978 where: short stacking energy: -90.273 Base-Backbone interact. energy: -0.030 local terms energy: -94.477630 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -17.643 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: 175 Temperature: 1.050000 Total energy: -268.830031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.830031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.091881 (E_RNA) where: Base-Base interactions energy: -165.934 where: short stacking energy: -99.836 Base-Backbone interact. energy: -0.046 local terms energy: -103.111899 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -27.955 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: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -242.856943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.856943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.910561 (E_RNA) where: Base-Base interactions energy: -149.618 where: short stacking energy: -85.106 Base-Backbone interact. energy: -0.430 local terms energy: -92.862100 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -241.847156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.847156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.890823 (E_RNA) where: Base-Base interactions energy: -159.448 where: short stacking energy: -93.859 Base-Backbone interact. energy: -0.992 local terms energy: -81.451444 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -22.625 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: 175 Temperature: 1.200000 Total energy: -217.599299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.599299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.928573 (E_RNA) where: Base-Base interactions energy: -134.036 where: short stacking energy: -71.760 Base-Backbone interact. energy: -0.472 local terms energy: -83.420510 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -11.607 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -209.291037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.291037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.302067 (E_RNA) where: Base-Base interactions energy: -126.126 where: short stacking energy: -70.874 Base-Backbone interact. energy: -0.214 local terms energy: -82.961222 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -14.335 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -201.847723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.847723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.571671 (E_RNA) where: Base-Base interactions energy: -119.642 where: short stacking energy: -60.377 Base-Backbone interact. energy: -0.239 local terms energy: -82.690866 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -10.218 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: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -216.699110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.699110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.722638 (E_RNA) where: Base-Base interactions energy: -135.648 where: short stacking energy: -68.915 Base-Backbone interact. energy: -0.146 local terms energy: -80.929113 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -288.806193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.806193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.936606 (E_RNA) where: Base-Base interactions energy: -180.804 where: short stacking energy: -99.700 Base-Backbone interact. energy: -0.707 local terms energy: -107.426152 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -23.956 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: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -285.828507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.828507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.835709 (E_RNA) where: Base-Base interactions energy: -180.441 where: short stacking energy: -105.747 Base-Backbone interact. energy: -0.134 local terms energy: -105.260538 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -251.630001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.630001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.693841 (E_RNA) where: Base-Base interactions energy: -162.182 where: short stacking energy: -93.501 Base-Backbone interact. energy: 0.114 local terms energy: -89.625063 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -235.639389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.639389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.810438 (E_RNA) where: Base-Base interactions energy: -133.542 where: short stacking energy: -75.314 Base-Backbone interact. energy: -0.845 local terms energy: -101.423684 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -244.310526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.310526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.871779 (E_RNA) where: Base-Base interactions energy: -150.639 where: short stacking energy: -85.875 Base-Backbone interact. energy: -1.659 local terms energy: -92.574022 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -20.253 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: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -234.691557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.691557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.725448 (E_RNA) where: Base-Base interactions energy: -144.870 where: short stacking energy: -79.007 Base-Backbone interact. energy: -0.106 local terms energy: -89.749617 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -15.866 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: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -222.837673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.837673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.128298 (E_RNA) where: Base-Base interactions energy: -137.214 where: short stacking energy: -76.094 Base-Backbone interact. energy: -0.218 local terms energy: -85.696227 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -206.390717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.390717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.419036 (E_RNA) where: Base-Base interactions energy: -129.970 where: short stacking energy: -62.693 Base-Backbone interact. energy: -1.146 local terms energy: -75.302736 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -8.944 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: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -193.635816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.635816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.290100 (E_RNA) where: Base-Base interactions energy: -124.181 where: short stacking energy: -71.964 Base-Backbone interact. energy: -0.157 local terms energy: -69.952041 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -14.470 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -186.022986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.022986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.257142 (E_RNA) where: Base-Base interactions energy: -118.608 where: short stacking energy: -62.863 Base-Backbone interact. energy: -0.537 local terms energy: -67.112559 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -1.668 tors. eta vs tors. theta energy: -8.279 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: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -287.489384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.489384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.536104 (E_RNA) where: Base-Base interactions energy: -191.249 where: short stacking energy: -99.383 Base-Backbone interact. energy: -0.555 local terms energy: -95.732765 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -284.483773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.483773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.776789 (E_RNA) where: Base-Base interactions energy: -183.795 where: short stacking energy: -111.709 Base-Backbone interact. energy: -0.288 local terms energy: -100.693523 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -28.836 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: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -274.813361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.813361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.850010 (E_RNA) where: Base-Base interactions energy: -175.869 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.371 local terms energy: -98.610490 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -21.255 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: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -252.756586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.756586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.766538 (E_RNA) where: Base-Base interactions energy: -160.072 where: short stacking energy: -92.254 Base-Backbone interact. energy: 0.080 local terms energy: -92.774603 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -247.920336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.920336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.032187 (E_RNA) where: Base-Base interactions energy: -149.703 where: short stacking energy: -92.746 Base-Backbone interact. energy: -0.068 local terms energy: -98.260713 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -28.093 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -245.381469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.381469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.653277 (E_RNA) where: Base-Base interactions energy: -150.006 where: short stacking energy: -83.560 Base-Backbone interact. energy: -0.468 local terms energy: -95.179071 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -21.575 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: 177 Temperature: 1.200000 Total energy: -223.747657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.747657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.810416 (E_RNA) where: Base-Base interactions energy: -145.737 where: short stacking energy: -77.770 Base-Backbone interact. energy: -0.207 local terms energy: -77.866412 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -17.534 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: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -226.148131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.148131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.351656 (E_RNA) where: Base-Base interactions energy: -142.044 where: short stacking energy: -73.930 Base-Backbone interact. energy: -0.271 local terms energy: -84.036210 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -226.095537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.095537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.405217 (E_RNA) where: Base-Base interactions energy: -135.540 where: short stacking energy: -78.891 Base-Backbone interact. energy: -0.103 local terms energy: -90.762076 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -23.570 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: 177 Temperature: 1.350000 Total energy: -210.183967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.183967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.362722 (E_RNA) where: Base-Base interactions energy: -126.327 where: short stacking energy: -67.733 Base-Backbone interact. energy: -0.267 local terms energy: -83.768556 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -15.791 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: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -296.079063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.079063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.179609 (E_RNA) where: Base-Base interactions energy: -180.038 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.013 local terms energy: -116.128856 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -278.789562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.789562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.886779 (E_RNA) where: Base-Base interactions energy: -183.882 where: short stacking energy: -94.635 Base-Backbone interact. energy: -1.098 local terms energy: -93.907638 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -20.886 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: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -263.541100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.541100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.541100 (E_RNA) where: Base-Base interactions energy: -168.372 where: short stacking energy: -97.716 Base-Backbone interact. energy: -0.664 local terms energy: -94.505227 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -243.083456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.083456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.083456 (E_RNA) where: Base-Base interactions energy: -151.953 where: short stacking energy: -86.821 Base-Backbone interact. energy: -0.267 local terms energy: -90.863769 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -247.914588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.914588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.922616 (E_RNA) where: Base-Base interactions energy: -154.196 where: short stacking energy: -90.179 Base-Backbone interact. energy: -0.158 local terms energy: -93.569174 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -22.517 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: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -228.349416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.349416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.366673 (E_RNA) where: Base-Base interactions energy: -137.202 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.017 local terms energy: -91.147786 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -21.887 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: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -228.478575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.478575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.713461 (E_RNA) where: Base-Base interactions energy: -137.579 where: short stacking energy: -75.089 Base-Backbone interact. energy: 1.207 local terms energy: -92.341464 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -19.851 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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -212.401933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.401933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.496182 (E_RNA) where: Base-Base interactions energy: -119.798 where: short stacking energy: -66.639 Base-Backbone interact. energy: -0.036 local terms energy: -93.662337 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -210.467099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.467099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.247019 (E_RNA) where: Base-Base interactions energy: -131.047 where: short stacking energy: -70.815 Base-Backbone interact. energy: -1.014 local terms energy: -79.185643 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. 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: -196.802242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.802242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.953427 (E_RNA) where: Base-Base interactions energy: -133.038 where: short stacking energy: -72.398 Base-Backbone interact. energy: -0.316 local terms energy: -63.599497 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -10.267 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -15.558 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: 179 Temperature: 0.900000 Total energy: -280.838468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.838468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.864950 (E_RNA) where: Base-Base interactions energy: -174.569 where: short stacking energy: -95.134 Base-Backbone interact. energy: -0.664 local terms energy: -105.631766 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -286.542736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.542736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.542736 (E_RNA) where: Base-Base interactions energy: -172.870 where: short stacking energy: -107.182 Base-Backbone interact. energy: -0.778 local terms energy: -112.894809 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -262.110313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.110313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.854109 (E_RNA) where: Base-Base interactions energy: -165.854 where: short stacking energy: -99.428 Base-Backbone interact. energy: 1.019 local terms energy: -98.018646 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -23.919 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: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -262.854651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.854651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.970032 (E_RNA) where: Base-Base interactions energy: -164.598 where: short stacking energy: -96.530 Base-Backbone interact. energy: -0.646 local terms energy: -97.726546 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -23.526 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: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -242.196326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.196326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.202439 (E_RNA) where: Base-Base interactions energy: -148.150 where: short stacking energy: -83.393 Base-Backbone interact. energy: -0.144 local terms energy: -93.907924 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -242.130997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.130997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.564112 (E_RNA) where: Base-Base interactions energy: -153.174 where: short stacking energy: -88.452 Base-Backbone interact. energy: -0.766 local terms energy: -88.623432 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -210.971611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.971611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.572737 (E_RNA) where: Base-Base interactions energy: -132.547 where: short stacking energy: -76.074 Base-Backbone interact. energy: -0.039 local terms energy: -79.986129 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -228.698258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.698258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.924769 (E_RNA) where: Base-Base interactions energy: -145.508 where: short stacking energy: -78.494 Base-Backbone interact. energy: -0.312 local terms energy: -83.104736 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -18.625 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: 179 Temperature: 1.300000 Total energy: -202.249278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.249278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.137716 (E_RNA) where: Base-Base interactions energy: -119.510 where: short stacking energy: -64.337 Base-Backbone interact. energy: -0.807 local terms energy: -82.821258 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -192.374372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.374372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.815964 (E_RNA) where: Base-Base interactions energy: -119.016 where: short stacking energy: -53.266 Base-Backbone interact. energy: -0.626 local terms energy: -73.174220 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -8.925 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: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -280.948502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.948502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.995374 (E_RNA) where: Base-Base interactions energy: -176.420 where: short stacking energy: -105.540 Base-Backbone interact. energy: -0.971 local terms energy: -103.604324 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -269.672237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.672237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.698356 (E_RNA) where: Base-Base interactions energy: -169.025 where: short stacking energy: -102.036 Base-Backbone interact. energy: -0.078 local terms energy: -100.595620 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -263.986230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.986230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.018292 (E_RNA) where: Base-Base interactions energy: -159.378 where: short stacking energy: -95.848 Base-Backbone interact. energy: -0.244 local terms energy: -104.397099 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -25.863 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: 180 Temperature: 1.050000 Total energy: -265.175640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.175640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.200307 (E_RNA) where: Base-Base interactions energy: -169.610 where: short stacking energy: -101.847 Base-Backbone interact. energy: -0.115 local terms energy: -95.475416 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -264.325604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.325604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.418401 (E_RNA) where: Base-Base interactions energy: -163.697 where: short stacking energy: -97.898 Base-Backbone interact. energy: -0.752 local terms energy: -99.969912 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -246.355286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.355286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.551094 (E_RNA) where: Base-Base interactions energy: -161.062 where: short stacking energy: -94.645 Base-Backbone interact. energy: -0.272 local terms energy: -85.216217 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -23.434 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: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -234.560675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.560675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.706899 (E_RNA) where: Base-Base interactions energy: -144.126 where: short stacking energy: -86.512 Base-Backbone interact. energy: -0.184 local terms energy: -90.397110 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -231.210908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.210908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.210908 (E_RNA) where: Base-Base interactions energy: -136.966 where: short stacking energy: -77.982 Base-Backbone interact. energy: -0.234 local terms energy: -94.011701 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -210.826279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.826279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.209648 (E_RNA) where: Base-Base interactions energy: -129.308 where: short stacking energy: -79.062 Base-Backbone interact. energy: -0.114 local terms energy: -81.787755 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -17.772 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: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -197.318290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.318290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.773446 (E_RNA) where: Base-Base interactions energy: -121.885 where: short stacking energy: -73.619 Base-Backbone interact. energy: 0.123 local terms energy: -76.011935 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -281.247204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.247204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.418631 (E_RNA) where: Base-Base interactions energy: -176.803 where: short stacking energy: -109.273 Base-Backbone interact. energy: -0.307 local terms energy: -104.309229 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -29.824 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: 181 Temperature: 0.950000 Total energy: -262.591756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.591756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.767730 (E_RNA) where: Base-Base interactions energy: -161.507 where: short stacking energy: -94.045 Base-Backbone interact. energy: -0.598 local terms energy: -100.662628 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -21.184 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -269.089616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.089616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.213482 (E_RNA) where: Base-Base interactions energy: -164.424 where: short stacking energy: -93.324 Base-Backbone interact. energy: -0.190 local terms energy: -104.598581 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -21.844 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: 181 Temperature: 1.050000 Total energy: -270.168611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.168611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.288222 (E_RNA) where: Base-Base interactions energy: -167.087 where: short stacking energy: -97.598 Base-Backbone interact. energy: -1.392 local terms energy: -101.809624 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -256.899688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.899688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.904912 (E_RNA) where: Base-Base interactions energy: -156.786 where: short stacking energy: -92.770 Base-Backbone interact. energy: 0.129 local terms energy: -100.247749 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -23.082 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: 181 Temperature: 1.150000 Total energy: -247.798101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.798101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.803977 (E_RNA) where: Base-Base interactions energy: -159.615 where: short stacking energy: -90.580 Base-Backbone interact. energy: -0.621 local terms energy: -87.567526 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -212.133678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.133678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.209976 (E_RNA) where: Base-Base interactions energy: -123.625 where: short stacking energy: -59.869 Base-Backbone interact. energy: -0.397 local terms energy: -88.187822 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -13.285 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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -217.245614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.245614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.310264 (E_RNA) where: Base-Base interactions energy: -125.525 where: short stacking energy: -68.542 Base-Backbone interact. energy: -0.255 local terms energy: -91.530453 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -13.297 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: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -206.904038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.904038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.929970 (E_RNA) where: Base-Base interactions energy: -131.551 where: short stacking energy: -77.170 Base-Backbone interact. energy: 0.256 local terms energy: -75.634338 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -14.577 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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -160.548267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.548267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.869769 (E_RNA) where: Base-Base interactions energy: -86.770 where: short stacking energy: -47.042 Base-Backbone interact. energy: -0.247 local terms energy: -76.852852 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 3.322 (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: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -279.391167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.391167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.454306 (E_RNA) where: Base-Base interactions energy: -170.159 where: short stacking energy: -100.743 Base-Backbone interact. energy: -1.680 local terms energy: -107.615842 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -26.777 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -279.593413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.593413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.750176 (E_RNA) where: Base-Base interactions energy: -167.711 where: short stacking energy: -101.137 Base-Backbone interact. energy: -0.126 local terms energy: -111.912637 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -269.001104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.098022 (E_RNA) where: Base-Base interactions energy: -165.067 where: short stacking energy: -92.182 Base-Backbone interact. energy: -0.582 local terms energy: -103.449030 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -21.142 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -255.947215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.947215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.216198 (E_RNA) where: Base-Base interactions energy: -152.992 where: short stacking energy: -83.830 Base-Backbone interact. energy: -0.293 local terms energy: -102.931803 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -23.285 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: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -253.898302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.898302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.940739 (E_RNA) where: Base-Base interactions energy: -166.044 where: short stacking energy: -88.726 Base-Backbone interact. energy: -0.116 local terms energy: -87.781119 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -232.823087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.823087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.065051 (E_RNA) where: Base-Base interactions energy: -142.886 where: short stacking energy: -82.600 Base-Backbone interact. energy: 2.353 local terms energy: -92.532066 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -17.371 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: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -211.288461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.288461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.545162 (E_RNA) where: Base-Base interactions energy: -122.451 where: short stacking energy: -66.164 Base-Backbone interact. energy: -0.408 local terms energy: -88.686163 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -226.193662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.193662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.611207 (E_RNA) where: Base-Base interactions energy: -134.324 where: short stacking energy: -79.646 Base-Backbone interact. energy: -0.195 local terms energy: -92.092860 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -18.849 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: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -225.538651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.538651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.655594 (E_RNA) where: Base-Base interactions energy: -137.797 where: short stacking energy: -83.456 Base-Backbone interact. energy: -0.019 local terms energy: -87.839454 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -168.497559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.497559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.740016 (E_RNA) where: Base-Base interactions energy: -100.329 where: short stacking energy: -53.168 Base-Backbone interact. energy: -0.178 local terms energy: -70.233173 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -290.344413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.344413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.344413 (E_RNA) where: Base-Base interactions energy: -181.020 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.031 local terms energy: -109.293494 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -274.373246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.373246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.490071 (E_RNA) where: Base-Base interactions energy: -163.168 where: short stacking energy: -99.275 Base-Backbone interact. energy: -1.274 local terms energy: -110.047189 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -25.421 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -265.020759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.020759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.071116 (E_RNA) where: Base-Base interactions energy: -167.204 where: short stacking energy: -87.766 Base-Backbone interact. energy: -0.087 local terms energy: -97.779535 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -268.631943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.631943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.665930 (E_RNA) where: Base-Base interactions energy: -174.641 where: short stacking energy: -87.858 Base-Backbone interact. energy: -1.110 local terms energy: -92.915229 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -16.502 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: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -246.307459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.307459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.312407 (E_RNA) where: Base-Base interactions energy: -148.010 where: short stacking energy: -84.682 Base-Backbone interact. energy: -1.199 local terms energy: -97.103437 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -25.577 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: 183 Temperature: 1.150000 Total energy: -231.831962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.831962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.852384 (E_RNA) where: Base-Base interactions energy: -141.500 where: short stacking energy: -81.128 Base-Backbone interact. energy: -0.215 local terms energy: -90.137464 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -16.415 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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -229.211083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.211083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.327468 (E_RNA) where: Base-Base interactions energy: -139.422 where: short stacking energy: -71.778 Base-Backbone interact. energy: -0.090 local terms energy: -89.815606 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -14.628 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: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -235.572568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.572568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.757439 (E_RNA) where: Base-Base interactions energy: -144.492 where: short stacking energy: -74.873 Base-Backbone interact. energy: -0.262 local terms energy: -91.002883 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -21.888 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -210.593374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.593374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.760966 (E_RNA) where: Base-Base interactions energy: -140.411 where: short stacking energy: -70.706 Base-Backbone interact. energy: -0.210 local terms energy: -70.139683 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -12.283 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: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -169.313522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.313522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.260395 (E_RNA) where: Base-Base interactions energy: -96.745 where: short stacking energy: -50.462 Base-Backbone interact. energy: -0.499 local terms energy: -74.016341 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -287.522861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.522861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.547149 (E_RNA) where: Base-Base interactions energy: -179.488 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.010 local terms energy: -108.048851 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -287.354272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.354272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.541353 (E_RNA) where: Base-Base interactions energy: -176.662 where: short stacking energy: -108.819 Base-Backbone interact. energy: -0.021 local terms energy: -110.858351 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -31.570 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: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -275.037534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.037534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.443751 (E_RNA) where: Base-Base interactions energy: -167.972 where: short stacking energy: -107.699 Base-Backbone interact. energy: -0.463 local terms energy: -107.008739 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -26.219 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -255.434078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.434078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.644153 (E_RNA) where: Base-Base interactions energy: -153.379 where: short stacking energy: -93.370 Base-Backbone interact. energy: -0.012 local terms energy: -102.253090 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -27.170 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: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -258.625302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.625302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.899642 (E_RNA) where: Base-Base interactions energy: -163.452 where: short stacking energy: -99.863 Base-Backbone interact. energy: -0.450 local terms energy: -94.996977 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -240.851385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.851385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.853478 (E_RNA) where: Base-Base interactions energy: -148.936 where: short stacking energy: -83.321 Base-Backbone interact. energy: -0.401 local terms energy: -91.515880 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -9.006 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -20.800 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -227.411399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.411399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.416437 (E_RNA) where: Base-Base interactions energy: -135.322 where: short stacking energy: -70.384 Base-Backbone interact. energy: -0.059 local terms energy: -92.035328 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -10.454 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: 184 Temperature: 1.250000 Total energy: -233.428631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.428631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.510889 (E_RNA) where: Base-Base interactions energy: -145.878 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.181 local terms energy: -87.451563 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -211.814271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.814271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.098493 (E_RNA) where: Base-Base interactions energy: -128.529 where: short stacking energy: -62.831 Base-Backbone interact. energy: -0.346 local terms energy: -83.223045 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -17.706 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: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -157.741426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.741426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.781531 (E_RNA) where: Base-Base interactions energy: -84.520 where: short stacking energy: -44.148 Base-Backbone interact. energy: 1.106 local terms energy: -77.367193 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -292.955388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.955388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.955557 (E_RNA) where: Base-Base interactions energy: -179.895 where: short stacking energy: -105.456 Base-Backbone interact. energy: -1.484 local terms energy: -111.576543 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -277.666849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.666849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.741687 (E_RNA) where: Base-Base interactions energy: -172.442 where: short stacking energy: -109.151 Base-Backbone interact. energy: -0.029 local terms energy: -105.270937 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -266.044993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.044993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.255319 (E_RNA) where: Base-Base interactions energy: -169.300 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.107 local terms energy: -96.848454 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -21.467 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: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -259.065076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.065076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.313305 (E_RNA) where: Base-Base interactions energy: -164.381 where: short stacking energy: -96.481 Base-Backbone interact. energy: -0.033 local terms energy: -94.899189 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -22.571 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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -252.705881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.705881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.714720 (E_RNA) where: Base-Base interactions energy: -160.080 where: short stacking energy: -93.680 Base-Backbone interact. energy: -0.907 local terms energy: -91.727228 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -21.651 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: 185 Temperature: 1.150000 Total energy: -255.006770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.006770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.161114 (E_RNA) where: Base-Base interactions energy: -162.021 where: short stacking energy: -94.982 Base-Backbone interact. energy: 1.031 local terms energy: -94.170790 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -26.925 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: 185 Temperature: 1.200000 Total energy: -234.047590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.047590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.441965 (E_RNA) where: Base-Base interactions energy: -139.328 where: short stacking energy: -77.588 Base-Backbone interact. energy: -0.232 local terms energy: -94.881617 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -19.339 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -213.123173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.123173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.464520 (E_RNA) where: Base-Base interactions energy: -134.190 where: short stacking energy: -69.988 Base-Backbone interact. energy: 0.254 local terms energy: -79.528482 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -14.563 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -208.304524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.304524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.404862 (E_RNA) where: Base-Base interactions energy: -133.511 where: short stacking energy: -71.889 Base-Backbone interact. energy: -0.114 local terms energy: -74.779278 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -173.869474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.869474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.052775 (E_RNA) where: Base-Base interactions energy: -106.797 where: short stacking energy: -64.856 Base-Backbone interact. energy: -0.072 local terms energy: -70.184133 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -10.268 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -288.120168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.120168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.304004 (E_RNA) where: Base-Base interactions energy: -176.632 where: short stacking energy: -98.933 Base-Backbone interact. energy: -0.446 local terms energy: -111.225124 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -27.141 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: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -289.040182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.040182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.089303 (E_RNA) where: Base-Base interactions energy: -180.765 where: short stacking energy: -100.482 Base-Backbone interact. energy: -0.070 local terms energy: -108.253771 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -280.583573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.583573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.764920 (E_RNA) where: Base-Base interactions energy: -177.612 where: short stacking energy: -97.676 Base-Backbone interact. energy: -1.038 local terms energy: -102.114984 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -272.083584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.083584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.083584 (E_RNA) where: Base-Base interactions energy: -169.688 where: short stacking energy: -104.850 Base-Backbone interact. energy: -0.736 local terms energy: -101.659736 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -25.504 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: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -253.784771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.784771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.003577 (E_RNA) where: Base-Base interactions energy: -151.780 where: short stacking energy: -84.867 Base-Backbone interact. energy: -0.027 local terms energy: -102.196729 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -22.850 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: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -232.467950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.467950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.618871 (E_RNA) where: Base-Base interactions energy: -160.377 where: short stacking energy: -75.710 Base-Backbone interact. energy: -2.577 local terms energy: -69.665477 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -229.271534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.271534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.375733 (E_RNA) where: Base-Base interactions energy: -143.761 where: short stacking energy: -80.040 Base-Backbone interact. energy: 0.613 local terms energy: -86.227342 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -18.039 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: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -216.299576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.299576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.164191 (E_RNA) where: Base-Base interactions energy: -137.357 where: short stacking energy: -77.228 Base-Backbone interact. energy: -2.045 local terms energy: -77.762184 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -3.607 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -207.692495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.692495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.924567 (E_RNA) where: Base-Base interactions energy: -127.793 where: short stacking energy: -70.012 Base-Backbone interact. energy: -0.142 local terms energy: -79.989375 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -195.561463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.561463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.775556 (E_RNA) where: Base-Base interactions energy: -122.063 where: short stacking energy: -77.428 Base-Backbone interact. energy: 0.945 local terms energy: -74.657915 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -12.911 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -286.084393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.084393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.122662 (E_RNA) where: Base-Base interactions energy: -177.969 where: short stacking energy: -109.428 Base-Backbone interact. energy: -1.001 local terms energy: -107.152608 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -292.497842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.497842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.497842 (E_RNA) where: Base-Base interactions energy: -189.706 where: short stacking energy: -94.542 Base-Backbone interact. energy: -0.618 local terms energy: -102.173626 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -277.371268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.371268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.414287 (E_RNA) where: Base-Base interactions energy: -180.265 where: short stacking energy: -98.293 Base-Backbone interact. energy: -0.460 local terms energy: -96.689083 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -253.662058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.662058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.953035 (E_RNA) where: Base-Base interactions energy: -161.830 where: short stacking energy: -103.877 Base-Backbone interact. energy: -0.494 local terms energy: -91.628809 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -251.112695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.112695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.347482 (E_RNA) where: Base-Base interactions energy: -157.275 where: short stacking energy: -94.417 Base-Backbone interact. energy: -0.113 local terms energy: -93.959451 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -21.699 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: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -230.768597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.768597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.789750 (E_RNA) where: Base-Base interactions energy: -138.912 where: short stacking energy: -70.974 Base-Backbone interact. energy: -0.134 local terms energy: -91.743098 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -220.660662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.660662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.029586 (E_RNA) where: Base-Base interactions energy: -140.533 where: short stacking energy: -87.114 Base-Backbone interact. energy: -0.190 local terms energy: -80.306248 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -16.567 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: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -222.164031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.164031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.586186 (E_RNA) where: Base-Base interactions energy: -136.928 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.011 local terms energy: -85.647431 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -203.317512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.317512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.317512 (E_RNA) where: Base-Base interactions energy: -134.212 where: short stacking energy: -70.596 Base-Backbone interact. energy: -0.435 local terms energy: -68.669716 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -10.028 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: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -206.849330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.849330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.100606 (E_RNA) where: Base-Base interactions energy: -138.882 where: short stacking energy: -71.386 Base-Backbone interact. energy: 1.108 local terms energy: -69.326392 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -15.743 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: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -296.677972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.677972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.006752 (E_RNA) where: Base-Base interactions energy: -200.238 where: short stacking energy: -95.188 Base-Backbone interact. energy: -0.426 local terms energy: -96.342815 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -21.983 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: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -288.856206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.856206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.856206 (E_RNA) where: Base-Base interactions energy: -178.437 where: short stacking energy: -99.413 Base-Backbone interact. energy: -1.520 local terms energy: -108.899701 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -291.671391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.671391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.727076 (E_RNA) where: Base-Base interactions energy: -181.926 where: short stacking energy: -109.703 Base-Backbone interact. energy: 0.019 local terms energy: -109.819734 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -28.734 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -258.166925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.166925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.178860 (E_RNA) where: Base-Base interactions energy: -159.625 where: short stacking energy: -73.808 Base-Backbone interact. energy: -0.939 local terms energy: -97.615536 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -226.840852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.840852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.923735 (E_RNA) where: Base-Base interactions energy: -141.935 where: short stacking energy: -75.966 Base-Backbone interact. energy: -0.621 local terms energy: -84.367639 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -249.924027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.924027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.980698 (E_RNA) where: Base-Base interactions energy: -160.610 where: short stacking energy: -84.117 Base-Backbone interact. energy: -0.094 local terms energy: -89.275917 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -22.028 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: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -218.043769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.043769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.046018 (E_RNA) where: Base-Base interactions energy: -136.521 where: short stacking energy: -74.999 Base-Backbone interact. energy: -0.581 local terms energy: -80.943659 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -228.493171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.493171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.710780 (E_RNA) where: Base-Base interactions energy: -145.410 where: short stacking energy: -85.693 Base-Backbone interact. energy: -0.096 local terms energy: -83.205497 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -20.664 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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -217.030581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.030581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.174037 (E_RNA) where: Base-Base interactions energy: -138.555 where: short stacking energy: -80.462 Base-Backbone interact. energy: 1.630 local terms energy: -80.249547 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -179.041693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.041693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.981017 (E_RNA) where: Base-Base interactions energy: -107.404 where: short stacking energy: -46.876 Base-Backbone interact. energy: -0.227 local terms energy: -73.350117 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -312.125357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.125357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.160872 (E_RNA) where: Base-Base interactions energy: -199.586 where: short stacking energy: -117.622 Base-Backbone interact. energy: -1.286 local terms energy: -111.288716 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -293.892471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.892471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.948512 (E_RNA) where: Base-Base interactions energy: -183.621 where: short stacking energy: -109.193 Base-Backbone interact. energy: -0.369 local terms energy: -109.959014 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -286.160479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.160479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.275400 (E_RNA) where: Base-Base interactions energy: -177.392 where: short stacking energy: -97.131 Base-Backbone interact. energy: -0.158 local terms energy: -108.725756 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -24.560 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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -271.078455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.078455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.097820 (E_RNA) where: Base-Base interactions energy: -175.232 where: short stacking energy: -95.163 Base-Backbone interact. energy: -1.164 local terms energy: -94.701617 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -264.179776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.179776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.179776 (E_RNA) where: Base-Base interactions energy: -162.504 where: short stacking energy: -97.334 Base-Backbone interact. energy: -1.821 local terms energy: -99.855190 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -244.307681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.307681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.309325 (E_RNA) where: Base-Base interactions energy: -148.936 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.685 local terms energy: -94.688025 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -233.715617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.715617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.767402 (E_RNA) where: Base-Base interactions energy: -153.455 where: short stacking energy: -87.326 Base-Backbone interact. energy: -0.603 local terms energy: -79.709163 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -19.000 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: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -218.387003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.387003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.973428 (E_RNA) where: Base-Base interactions energy: -130.307 where: short stacking energy: -76.070 Base-Backbone interact. energy: -0.020 local terms energy: -88.646508 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -19.995 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: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -228.033674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.033674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.115664 (E_RNA) where: Base-Base interactions energy: -138.876 where: short stacking energy: -68.844 Base-Backbone interact. energy: -0.349 local terms energy: -88.891195 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -14.328 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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -179.118072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.118072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.527917 (E_RNA) where: Base-Base interactions energy: -112.047 where: short stacking energy: -50.291 Base-Backbone interact. energy: -0.161 local terms energy: -67.319963 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -7.447 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: 190 Temperature: 0.900000 Total energy: -304.058137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.058137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.112568 (E_RNA) where: Base-Base interactions energy: -209.405 where: short stacking energy: -106.191 Base-Backbone interact. energy: 0.462 local terms energy: -95.169679 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -293.422736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.422736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.878409 (E_RNA) where: Base-Base interactions energy: -179.171 where: short stacking energy: -117.230 Base-Backbone interact. energy: -0.331 local terms energy: -114.377189 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -32.212 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: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -263.391191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.391191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.528131 (E_RNA) where: Base-Base interactions energy: -163.983 where: short stacking energy: -94.605 Base-Backbone interact. energy: 0.095 local terms energy: -99.640590 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -23.290 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: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -271.531249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.531249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.565303 (E_RNA) where: Base-Base interactions energy: -165.280 where: short stacking energy: -100.251 Base-Backbone interact. energy: -0.039 local terms energy: -106.246347 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -26.626 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: 190 Temperature: 1.100000 Total energy: -246.467747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.467747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.573405 (E_RNA) where: Base-Base interactions energy: -156.724 where: short stacking energy: -77.290 Base-Backbone interact. energy: 0.171 local terms energy: -90.020171 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -244.028218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.028218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.261335 (E_RNA) where: Base-Base interactions energy: -148.535 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.155 local terms energy: -95.570770 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -26.516 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -232.731099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.731099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.809028 (E_RNA) where: Base-Base interactions energy: -150.629 where: short stacking energy: -77.760 Base-Backbone interact. energy: -0.233 local terms energy: -81.947252 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -21.393 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: 190 Temperature: 1.250000 Total energy: -216.056268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.056268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.100495 (E_RNA) where: Base-Base interactions energy: -129.691 where: short stacking energy: -65.764 Base-Backbone interact. energy: -0.690 local terms energy: -85.719063 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -204.119030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.119030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.427691 (E_RNA) where: Base-Base interactions energy: -126.203 where: short stacking energy: -56.677 Base-Backbone interact. energy: -1.654 local terms energy: -76.571008 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -12.364 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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -214.582571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.582571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.851521 (E_RNA) where: Base-Base interactions energy: -128.825 where: short stacking energy: -71.627 Base-Backbone interact. energy: -0.790 local terms energy: -85.235734 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -16.157 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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -302.463237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.463237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.519843 (E_RNA) where: Base-Base interactions energy: -200.606 where: short stacking energy: -102.316 Base-Backbone interact. energy: 0.841 local terms energy: -102.754371 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -23.920 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -284.567037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.567037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.673468 (E_RNA) where: Base-Base interactions energy: -178.367 where: short stacking energy: -107.717 Base-Backbone interact. energy: -0.330 local terms energy: -105.975768 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -22.741 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -274.731741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.731741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.840044 (E_RNA) where: Base-Base interactions energy: -178.269 where: short stacking energy: -100.801 Base-Backbone interact. energy: -0.029 local terms energy: -96.542084 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -25.560 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: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -279.284417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.284417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.324951 (E_RNA) where: Base-Base interactions energy: -175.027 where: short stacking energy: -110.607 Base-Backbone interact. energy: -0.177 local terms energy: -104.120903 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -29.728 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: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -253.961522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.961522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.089122 (E_RNA) where: Base-Base interactions energy: -156.702 where: short stacking energy: -93.418 Base-Backbone interact. energy: -0.452 local terms energy: -96.935189 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -20.921 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: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -236.447475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.447475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.630343 (E_RNA) where: Base-Base interactions energy: -149.622 where: short stacking energy: -87.352 Base-Backbone interact. energy: -0.128 local terms energy: -86.880757 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -19.556 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: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -224.621986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.621986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.023322 (E_RNA) where: Base-Base interactions energy: -135.217 where: short stacking energy: -74.606 Base-Backbone interact. energy: -0.220 local terms energy: -89.586822 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -16.861 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: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -226.058616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.058616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.247456 (E_RNA) where: Base-Base interactions energy: -146.355 where: short stacking energy: -83.957 Base-Backbone interact. energy: 0.986 local terms energy: -80.879023 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -223.438074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.438074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.936688 (E_RNA) where: Base-Base interactions energy: -147.324 where: short stacking energy: -84.767 Base-Backbone interact. energy: -0.306 local terms energy: -77.306603 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -16.835 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -212.083795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.083795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.381158 (E_RNA) where: Base-Base interactions energy: -135.740 where: short stacking energy: -76.195 Base-Backbone interact. energy: -0.043 local terms energy: -76.597751 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -17.083 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -302.465078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.465078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.599980 (E_RNA) where: Base-Base interactions energy: -194.188 where: short stacking energy: -96.151 Base-Backbone interact. energy: -0.332 local terms energy: -108.080048 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -24.560 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: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -289.282453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.282453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.358916 (E_RNA) where: Base-Base interactions energy: -185.048 where: short stacking energy: -115.385 Base-Backbone interact. energy: -0.413 local terms energy: -103.898454 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -27.551 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -268.260978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.260978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.310327 (E_RNA) where: Base-Base interactions energy: -163.056 where: short stacking energy: -97.568 Base-Backbone interact. energy: 0.681 local terms energy: -105.935168 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -282.238442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.238442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.275848 (E_RNA) where: Base-Base interactions energy: -174.416 where: short stacking energy: -87.935 Base-Backbone interact. energy: -0.173 local terms energy: -107.687250 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -239.103273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.103273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.552094 (E_RNA) where: Base-Base interactions energy: -155.789 where: short stacking energy: -80.279 Base-Backbone interact. energy: -0.622 local terms energy: -83.141938 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -12.196 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -20.305 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -242.585376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.585376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.688908 (E_RNA) where: Base-Base interactions energy: -147.869 where: short stacking energy: -86.139 Base-Backbone interact. energy: -0.064 local terms energy: -94.756154 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -228.843712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.843712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.203197 (E_RNA) where: Base-Base interactions energy: -141.630 where: short stacking energy: -84.530 Base-Backbone interact. energy: -0.828 local terms energy: -86.744861 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -20.269 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: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -197.459004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.459004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.677650 (E_RNA) where: Base-Base interactions energy: -119.943 where: short stacking energy: -56.900 Base-Backbone interact. energy: -0.598 local terms energy: -77.136883 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -7.088 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: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -190.583277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.583277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.657598 (E_RNA) where: Base-Base interactions energy: -117.744 where: short stacking energy: -61.949 Base-Backbone interact. energy: -0.417 local terms energy: -72.496246 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -3.462 tors. eta vs tors. theta energy: -13.745 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: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -204.286948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.286948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.362977 (E_RNA) where: Base-Base interactions energy: -138.303 where: short stacking energy: -66.232 Base-Backbone interact. energy: -0.148 local terms energy: -65.911445 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -8.592 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -297.982885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.982885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.214742 (E_RNA) where: Base-Base interactions energy: -187.982 where: short stacking energy: -104.408 Base-Backbone interact. energy: -0.832 local terms energy: -109.400602 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -26.155 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -284.430131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.430131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.443945 (E_RNA) where: Base-Base interactions energy: -170.480 where: short stacking energy: -108.532 Base-Backbone interact. energy: -0.005 local terms energy: -113.958475 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -281.528510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.528510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.189421 (E_RNA) where: Base-Base interactions energy: -172.998 where: short stacking energy: -102.619 Base-Backbone interact. energy: -1.062 local terms energy: -108.128834 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -30.320 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: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -266.770242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.770242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.896435 (E_RNA) where: Base-Base interactions energy: -168.448 where: short stacking energy: -100.787 Base-Backbone interact. energy: -0.090 local terms energy: -98.358128 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -25.982 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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -252.898503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.898503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.043934 (E_RNA) where: Base-Base interactions energy: -152.936 where: short stacking energy: -86.787 Base-Backbone interact. energy: -0.052 local terms energy: -100.055911 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -243.210577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.210577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.591665 (E_RNA) where: Base-Base interactions energy: -150.040 where: short stacking energy: -86.078 Base-Backbone interact. energy: -0.210 local terms energy: -93.341534 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -20.065 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -233.116404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.116404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.297673 (E_RNA) where: Base-Base interactions energy: -147.757 where: short stacking energy: -90.826 Base-Backbone interact. energy: -1.063 local terms energy: -84.477593 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -18.297 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: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -236.336425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.336425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.355952 (E_RNA) where: Base-Base interactions energy: -154.799 where: short stacking energy: -86.139 Base-Backbone interact. energy: -0.308 local terms energy: -81.248685 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -190.760862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.760862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.773608 (E_RNA) where: Base-Base interactions energy: -114.242 where: short stacking energy: -55.191 Base-Backbone interact. energy: -1.337 local terms energy: -75.194346 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -8.837 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: 193 Temperature: 1.350000 Total energy: -205.643929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.643929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.850888 (E_RNA) where: Base-Base interactions energy: -123.166 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.531 local terms energy: -82.154281 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -17.068 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -299.591865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.591865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.808783 (E_RNA) where: Base-Base interactions energy: -190.266 where: short stacking energy: -90.636 Base-Backbone interact. energy: -0.304 local terms energy: -109.238659 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -22.757 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: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -283.837957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.837957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.837957 (E_RNA) where: Base-Base interactions energy: -174.127 where: short stacking energy: -105.253 Base-Backbone interact. energy: -0.257 local terms energy: -109.453768 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -274.454746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.454746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.477230 (E_RNA) where: Base-Base interactions energy: -172.097 where: short stacking energy: -102.056 Base-Backbone interact. energy: -1.009 local terms energy: -101.370866 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -26.501 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: 194 Temperature: 1.050000 Total energy: -262.041347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.041347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.200404 (E_RNA) where: Base-Base interactions energy: -157.448 where: short stacking energy: -99.833 Base-Backbone interact. energy: -0.437 local terms energy: -104.315533 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -27.790 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: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -256.818127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.818127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.905403 (E_RNA) where: Base-Base interactions energy: -164.449 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.156 local terms energy: -92.300458 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -246.605247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.605247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.658505 (E_RNA) where: Base-Base interactions energy: -147.568 where: short stacking energy: -84.060 Base-Backbone interact. energy: -0.294 local terms energy: -98.796845 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -25.141 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -236.113453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.113453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.166369 (E_RNA) where: Base-Base interactions energy: -149.802 where: short stacking energy: -80.230 Base-Backbone interact. energy: -0.176 local terms energy: -86.188207 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -16.634 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: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -221.261165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.261165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.440417 (E_RNA) where: Base-Base interactions energy: -141.600 where: short stacking energy: -77.393 Base-Backbone interact. energy: -0.619 local terms energy: -79.221129 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -180.323856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.323856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.784831 (E_RNA) where: Base-Base interactions energy: -111.003 where: short stacking energy: -58.604 Base-Backbone interact. energy: -0.262 local terms energy: -69.520735 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -6.263 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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -204.071987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.071987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.077438 (E_RNA) where: Base-Base interactions energy: -136.238 where: short stacking energy: -75.410 Base-Backbone interact. energy: -0.681 local terms energy: -67.158284 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -9.449 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: 195 Temperature: 0.900000 Total energy: -302.746079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.746079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.761361 (E_RNA) where: Base-Base interactions energy: -194.194 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.118 local terms energy: -108.449347 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -281.909111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.909111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.018059 (E_RNA) where: Base-Base interactions energy: -174.350 where: short stacking energy: -113.069 Base-Backbone interact. energy: -0.010 local terms energy: -107.657983 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -24.133 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: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -274.373113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.373113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.461428 (E_RNA) where: Base-Base interactions energy: -171.581 where: short stacking energy: -98.939 Base-Backbone interact. energy: -0.143 local terms energy: -102.737432 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -258.705756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.705756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.746783 (E_RNA) where: Base-Base interactions energy: -158.943 where: short stacking energy: -90.109 Base-Backbone interact. energy: -0.164 local terms energy: -99.639910 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -264.435009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.435009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.475127 (E_RNA) where: Base-Base interactions energy: -173.431 where: short stacking energy: -94.684 Base-Backbone interact. energy: 0.313 local terms energy: -91.356879 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -246.349854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.349854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.371624 (E_RNA) where: Base-Base interactions energy: -147.851 where: short stacking energy: -83.226 Base-Backbone interact. energy: -0.465 local terms energy: -98.055040 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -24.095 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -225.768805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.768805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.797087 (E_RNA) where: Base-Base interactions energy: -137.050 where: short stacking energy: -72.960 Base-Backbone interact. energy: -1.754 local terms energy: -86.993586 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -15.140 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: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -221.506302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.506302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.723654 (E_RNA) where: Base-Base interactions energy: -140.161 where: short stacking energy: -79.372 Base-Backbone interact. energy: -0.051 local terms energy: -81.511880 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -13.771 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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -216.160902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.160902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.222619 (E_RNA) where: Base-Base interactions energy: -131.740 where: short stacking energy: -69.925 Base-Backbone interact. energy: -1.313 local terms energy: -83.169373 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -18.837 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -197.472513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.472513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.801720 (E_RNA) where: Base-Base interactions energy: -125.728 where: short stacking energy: -68.896 Base-Backbone interact. energy: -0.270 local terms energy: -71.803706 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -11.128 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: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -298.355614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.355614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.430831 (E_RNA) where: Base-Base interactions energy: -194.215 where: short stacking energy: -104.040 Base-Backbone interact. energy: -0.041 local terms energy: -104.174744 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -24.531 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -281.246354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.246354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.616978 (E_RNA) where: Base-Base interactions energy: -178.804 where: short stacking energy: -98.459 Base-Backbone interact. energy: -2.284 local terms energy: -100.528864 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -22.491 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: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -271.282678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.282678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.316915 (E_RNA) where: Base-Base interactions energy: -174.857 where: short stacking energy: -99.185 Base-Backbone interact. energy: 0.405 local terms energy: -96.864483 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -261.392591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.392591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.795340 (E_RNA) where: Base-Base interactions energy: -171.523 where: short stacking energy: -82.688 Base-Backbone interact. energy: -1.049 local terms energy: -89.222901 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -20.416 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: 196 Temperature: 1.100000 Total energy: -230.182599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.182599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.234996 (E_RNA) where: Base-Base interactions energy: -143.815 where: short stacking energy: -73.771 Base-Backbone interact. energy: -0.786 local terms energy: -85.634572 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -236.701599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.701599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.750580 (E_RNA) where: Base-Base interactions energy: -142.130 where: short stacking energy: -82.625 Base-Backbone interact. energy: -0.101 local terms energy: -94.519547 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -19.958 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: 196 Temperature: 1.200000 Total energy: -240.006871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.006871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.114612 (E_RNA) where: Base-Base interactions energy: -157.559 where: short stacking energy: -85.435 Base-Backbone interact. energy: 1.116 local terms energy: -83.672230 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -201.336039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.336039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.495793 (E_RNA) where: Base-Base interactions energy: -123.312 where: short stacking energy: -58.480 Base-Backbone interact. energy: 0.331 local terms energy: -78.515170 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -10.801 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: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -218.408254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.408254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.591572 (E_RNA) where: Base-Base interactions energy: -139.105 where: short stacking energy: -75.845 Base-Backbone interact. energy: 0.046 local terms energy: -79.532289 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -16.009 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: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -227.986103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.986103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.440840 (E_RNA) where: Base-Base interactions energy: -137.240 where: short stacking energy: -78.179 Base-Backbone interact. energy: 0.094 local terms energy: -91.294511 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -285.360955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.360955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.527177 (E_RNA) where: Base-Base interactions energy: -185.031 where: short stacking energy: -96.836 Base-Backbone interact. energy: -0.325 local terms energy: -100.171424 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -23.893 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -272.958114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.958114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.958114 (E_RNA) where: Base-Base interactions energy: -175.774 where: short stacking energy: -95.227 Base-Backbone interact. energy: -1.750 local terms energy: -95.434168 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -267.477350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.477350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.926578 (E_RNA) where: Base-Base interactions energy: -161.245 where: short stacking energy: -97.540 Base-Backbone interact. energy: -1.168 local terms energy: -105.513079 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -24.801 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: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -249.219083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.219083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.280510 (E_RNA) where: Base-Base interactions energy: -151.062 where: short stacking energy: -80.433 Base-Backbone interact. energy: -2.143 local terms energy: -96.075963 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -22.230 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -238.716478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.716478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.118969 (E_RNA) where: Base-Base interactions energy: -150.328 where: short stacking energy: -94.493 Base-Backbone interact. energy: -0.644 local terms energy: -88.147403 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -22.540 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: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -223.970635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.970635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.002441 (E_RNA) where: Base-Base interactions energy: -138.477 where: short stacking energy: -76.870 Base-Backbone interact. energy: 0.715 local terms energy: -86.241189 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -240.757200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.757200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.912790 (E_RNA) where: Base-Base interactions energy: -145.711 where: short stacking energy: -79.145 Base-Backbone interact. energy: 0.284 local terms energy: -95.486133 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -214.374904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.374904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.478111 (E_RNA) where: Base-Base interactions energy: -144.352 where: short stacking energy: -74.391 Base-Backbone interact. energy: -0.207 local terms energy: -69.919788 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -11.543 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: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -186.736313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.736313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.228591 (E_RNA) where: Base-Base interactions energy: -106.808 where: short stacking energy: -60.359 Base-Backbone interact. energy: -0.494 local terms energy: -82.926602 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -9.348 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -196.636579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.636579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.671723 (E_RNA) where: Base-Base interactions energy: -127.626 where: short stacking energy: -62.533 Base-Backbone interact. energy: 0.074 local terms energy: -69.120218 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -285.837360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.837360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.930756 (E_RNA) where: Base-Base interactions energy: -191.553 where: short stacking energy: -107.689 Base-Backbone interact. energy: -0.331 local terms energy: -94.046565 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -289.855731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.855731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.899542 (E_RNA) where: Base-Base interactions energy: -176.020 where: short stacking energy: -111.477 Base-Backbone interact. energy: -0.403 local terms energy: -113.476396 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -275.975086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.975086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.975086 (E_RNA) where: Base-Base interactions energy: -182.014 where: short stacking energy: -94.147 Base-Backbone interact. energy: -0.392 local terms energy: -93.569798 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -256.696671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.696671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.718400 (E_RNA) where: Base-Base interactions energy: -164.803 where: short stacking energy: -97.161 Base-Backbone interact. energy: 0.436 local terms energy: -92.351286 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -237.515895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.515895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.664922 (E_RNA) where: Base-Base interactions energy: -144.446 where: short stacking energy: -89.526 Base-Backbone interact. energy: -0.622 local terms energy: -92.596959 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -21.730 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -238.076367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.076367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.342891 (E_RNA) where: Base-Base interactions energy: -140.322 where: short stacking energy: -88.443 Base-Backbone interact. energy: -0.116 local terms energy: -97.904676 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -25.396 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -218.793303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.793303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.801988 (E_RNA) where: Base-Base interactions energy: -136.129 where: short stacking energy: -75.889 Base-Backbone interact. energy: -1.166 local terms energy: -81.507043 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -10.366 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: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -213.585593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.585593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.699714 (E_RNA) where: Base-Base interactions energy: -137.061 where: short stacking energy: -76.108 Base-Backbone interact. energy: -1.439 local terms energy: -75.199840 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -6.719 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -216.128904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.128904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.292754 (E_RNA) where: Base-Base interactions energy: -139.573 where: short stacking energy: -79.911 Base-Backbone interact. energy: 0.235 local terms energy: -76.954107 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -148.531151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.531151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.056875 (E_RNA) where: Base-Base interactions energy: -83.460 where: short stacking energy: -44.302 Base-Backbone interact. energy: 0.134 local terms energy: -68.731458 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -278.967627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.967627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.071095 (E_RNA) where: Base-Base interactions energy: -179.973 where: short stacking energy: -100.437 Base-Backbone interact. energy: -0.201 local terms energy: -98.897347 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -20.716 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: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -277.433791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.433791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.465264 (E_RNA) where: Base-Base interactions energy: -178.536 where: short stacking energy: -87.253 Base-Backbone interact. energy: -0.139 local terms energy: -98.789426 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -24.375 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: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -277.873244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.873244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.910598 (E_RNA) where: Base-Base interactions energy: -166.820 where: short stacking energy: -101.439 Base-Backbone interact. energy: -1.525 local terms energy: -109.566089 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -28.205 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: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -249.831031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.831031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.970946 (E_RNA) where: Base-Base interactions energy: -153.288 where: short stacking energy: -88.512 Base-Backbone interact. energy: -0.792 local terms energy: -95.890301 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -266.917021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.917021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.002939 (E_RNA) where: Base-Base interactions energy: -169.491 where: short stacking energy: -101.164 Base-Backbone interact. energy: -0.187 local terms energy: -97.325078 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -27.561 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: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -235.852877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.852877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.404179 (E_RNA) where: Base-Base interactions energy: -142.632 where: short stacking energy: -82.199 Base-Backbone interact. energy: -0.175 local terms energy: -93.596522 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -20.992 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: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -222.064475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.064475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.311846 (E_RNA) where: Base-Base interactions energy: -139.840 where: short stacking energy: -78.783 Base-Backbone interact. energy: -1.115 local terms energy: -81.356631 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -14.541 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -226.737052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.737052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.790347 (E_RNA) where: Base-Base interactions energy: -146.389 where: short stacking energy: -84.027 Base-Backbone interact. energy: -0.473 local terms energy: -79.928757 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -224.390735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.390735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.455835 (E_RNA) where: Base-Base interactions energy: -146.354 where: short stacking energy: -83.501 Base-Backbone interact. energy: -0.101 local terms energy: -78.001343 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -171.634721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.634721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.953077 (E_RNA) where: Base-Base interactions energy: -114.219 where: short stacking energy: -56.919 Base-Backbone interact. energy: 0.160 local terms energy: -57.894077 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -9.413 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -7.032 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -275.196362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.196362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.343535 (E_RNA) where: Base-Base interactions energy: -178.818 where: short stacking energy: -95.569 Base-Backbone interact. energy: -1.737 local terms energy: -94.788770 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -23.635 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: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -283.052966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.052966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.213373 (E_RNA) where: Base-Base interactions energy: -175.712 where: short stacking energy: -106.580 Base-Backbone interact. energy: -0.053 local terms energy: -107.447572 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -29.828 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: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -264.991481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.991481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.100089 (E_RNA) where: Base-Base interactions energy: -168.843 where: short stacking energy: -89.367 Base-Backbone interact. energy: -1.008 local terms energy: -95.249524 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -19.540 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -267.291382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.291382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.459196 (E_RNA) where: Base-Base interactions energy: -161.342 where: short stacking energy: -99.567 Base-Backbone interact. energy: -0.032 local terms energy: -106.086018 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -26.911 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: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -239.424559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.424559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.520988 (E_RNA) where: Base-Base interactions energy: -148.837 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.419 local terms energy: -90.264479 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -247.500706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.500706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.546762 (E_RNA) where: Base-Base interactions energy: -147.233 where: short stacking energy: -85.871 Base-Backbone interact. energy: -0.529 local terms energy: -99.784544 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -22.638 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: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -231.904367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.904367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.086652 (E_RNA) where: Base-Base interactions energy: -143.291 where: short stacking energy: -74.439 Base-Backbone interact. energy: -0.499 local terms energy: -88.297048 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -13.120 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: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -235.771950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.771950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.828594 (E_RNA) where: Base-Base interactions energy: -147.957 where: short stacking energy: -81.375 Base-Backbone interact. energy: -0.091 local terms energy: -87.780090 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -208.308759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.308759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.481398 (E_RNA) where: Base-Base interactions energy: -133.001 where: short stacking energy: -82.292 Base-Backbone interact. energy: -0.822 local terms energy: -74.658792 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -200.081951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.081951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.132445 (E_RNA) where: Base-Base interactions energy: -115.164 where: short stacking energy: -58.704 Base-Backbone interact. energy: -0.267 local terms energy: -84.700894 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -288.182971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.182971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.224116 (E_RNA) where: Base-Base interactions energy: -186.575 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.055 local terms energy: -101.594771 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -277.770927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.770927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.930186 (E_RNA) where: Base-Base interactions energy: -178.384 where: short stacking energy: -108.230 Base-Backbone interact. energy: -0.601 local terms energy: -98.944314 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -23.744 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: 201 Temperature: 1.000000 Total energy: -271.636489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.636489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.641706 (E_RNA) where: Base-Base interactions energy: -173.622 where: short stacking energy: -99.551 Base-Backbone interact. energy: -0.778 local terms energy: -97.241487 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -256.453757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.453757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.678586 (E_RNA) where: Base-Base interactions energy: -160.853 where: short stacking energy: -100.671 Base-Backbone interact. energy: -0.257 local terms energy: -95.568590 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -240.878657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.878657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.471819 (E_RNA) where: Base-Base interactions energy: -152.867 where: short stacking energy: -87.261 Base-Backbone interact. energy: -0.503 local terms energy: -88.102111 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -20.485 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: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -231.690319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.690319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.974391 (E_RNA) where: Base-Base interactions energy: -146.704 where: short stacking energy: -85.909 Base-Backbone interact. energy: -1.339 local terms energy: -83.931036 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -238.804605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.804605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.935498 (E_RNA) where: Base-Base interactions energy: -146.282 where: short stacking energy: -88.789 Base-Backbone interact. energy: -0.001 local terms energy: -92.652958 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -25.879 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: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -229.403376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.403376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.227638 (E_RNA) where: Base-Base interactions energy: -146.812 where: short stacking energy: -88.628 Base-Backbone interact. energy: -0.067 local terms energy: -83.348384 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -204.706729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.706729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.846804 (E_RNA) where: Base-Base interactions energy: -134.214 where: short stacking energy: -70.885 Base-Backbone interact. energy: 3.638 local terms energy: -74.270632 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -18.590 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: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -195.933506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.933506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.958454 (E_RNA) where: Base-Base interactions energy: -124.678 where: short stacking energy: -69.616 Base-Backbone interact. energy: -0.125 local terms energy: -71.155608 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -14.358 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: 202 Temperature: 0.900000 Total energy: -291.967954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.967954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.024112 (E_RNA) where: Base-Base interactions energy: -188.106 where: short stacking energy: -96.483 Base-Backbone interact. energy: -0.382 local terms energy: -103.536603 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -25.943 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: 202 Temperature: 0.950000 Total energy: -270.689504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.689504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.886105 (E_RNA) where: Base-Base interactions energy: -168.816 where: short stacking energy: -106.205 Base-Backbone interact. energy: -0.094 local terms energy: -101.976314 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -24.227 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -264.689254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.689254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.717050 (E_RNA) where: Base-Base interactions energy: -169.325 where: short stacking energy: -99.471 Base-Backbone interact. energy: -0.557 local terms energy: -94.834931 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -255.640245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.640245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.689272 (E_RNA) where: Base-Base interactions energy: -153.947 where: short stacking energy: -89.384 Base-Backbone interact. energy: -0.969 local terms energy: -100.772929 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -24.338 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: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -266.077577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.077577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.284247 (E_RNA) where: Base-Base interactions energy: -170.420 where: short stacking energy: -88.458 Base-Backbone interact. energy: -1.729 local terms energy: -94.134971 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -22.636 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -245.245571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.245571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.281888 (E_RNA) where: Base-Base interactions energy: -155.279 where: short stacking energy: -87.767 Base-Backbone interact. energy: -0.101 local terms energy: -89.902410 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -17.430 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: 202 Temperature: 1.200000 Total energy: -249.179713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.179713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.386665 (E_RNA) where: Base-Base interactions energy: -146.216 where: short stacking energy: -92.620 Base-Backbone interact. energy: -1.237 local terms energy: -101.933930 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -29.763 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: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -208.696505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.696505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.844526 (E_RNA) where: Base-Base interactions energy: -132.939 where: short stacking energy: -66.435 Base-Backbone interact. energy: -0.211 local terms energy: -75.694705 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -7.065 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: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -216.310078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.310078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424241 (E_RNA) where: Base-Base interactions energy: -136.222 where: short stacking energy: -73.254 Base-Backbone interact. energy: 1.480 local terms energy: -81.682185 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -17.264 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: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -209.375190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.375190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.529035 (E_RNA) where: Base-Base interactions energy: -128.806 where: short stacking energy: -70.934 Base-Backbone interact. energy: -0.229 local terms energy: -80.494318 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -21.669 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: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -281.755416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.755416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.839702 (E_RNA) where: Base-Base interactions energy: -181.660 where: short stacking energy: -96.212 Base-Backbone interact. energy: 0.706 local terms energy: -100.886072 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -23.218 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -278.081315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.081315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.093147 (E_RNA) where: Base-Base interactions energy: -172.318 where: short stacking energy: -109.292 Base-Backbone interact. energy: -0.362 local terms energy: -105.413145 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -253.740886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.740886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.748349 (E_RNA) where: Base-Base interactions energy: -159.280 where: short stacking energy: -91.319 Base-Backbone interact. energy: 0.148 local terms energy: -94.617064 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -17.478 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -271.747868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.747868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.774250 (E_RNA) where: Base-Base interactions energy: -169.461 where: short stacking energy: -92.830 Base-Backbone interact. energy: -0.617 local terms energy: -101.695808 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -244.456329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.456329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.977172 (E_RNA) where: Base-Base interactions energy: -156.142 where: short stacking energy: -89.288 Base-Backbone interact. energy: -0.037 local terms energy: -88.798463 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -24.074 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: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -231.823617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.823617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.984630 (E_RNA) where: Base-Base interactions energy: -143.536 where: short stacking energy: -71.249 Base-Backbone interact. energy: -0.256 local terms energy: -88.192421 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -244.150387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.150387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.150387 (E_RNA) where: Base-Base interactions energy: -155.757 where: short stacking energy: -87.809 Base-Backbone interact. energy: -0.439 local terms energy: -87.953967 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -25.458 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: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -243.702182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.702182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.792863 (E_RNA) where: Base-Base interactions energy: -145.444 where: short stacking energy: -89.881 Base-Backbone interact. energy: -3.078 local terms energy: -95.270187 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -19.472 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: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -202.044114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.044114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.179731 (E_RNA) where: Base-Base interactions energy: -125.306 where: short stacking energy: -70.364 Base-Backbone interact. energy: -0.404 local terms energy: -76.470185 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -10.899 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: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -181.649224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.649224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.924972 (E_RNA) where: Base-Base interactions energy: -125.887 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.047 local terms energy: -56.990405 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: 5.432 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -287.275702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.275702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.368772 (E_RNA) where: Base-Base interactions energy: -178.719 where: short stacking energy: -89.473 Base-Backbone interact. energy: -1.564 local terms energy: -107.085131 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -265.227926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.227926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.291738 (E_RNA) where: Base-Base interactions energy: -163.311 where: short stacking energy: -102.582 Base-Backbone interact. energy: -0.132 local terms energy: -101.849554 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -26.564 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: 204 Temperature: 1.000000 Total energy: -285.901547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.901547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.908356 (E_RNA) where: Base-Base interactions energy: -176.008 where: short stacking energy: -104.080 Base-Backbone interact. energy: -1.308 local terms energy: -108.592064 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -256.588867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.588867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.635366 (E_RNA) where: Base-Base interactions energy: -161.414 where: short stacking energy: -92.177 Base-Backbone interact. energy: 0.962 local terms energy: -96.183942 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -19.201 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: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -257.285258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.285258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.458074 (E_RNA) where: Base-Base interactions energy: -156.559 where: short stacking energy: -87.348 Base-Backbone interact. energy: -0.663 local terms energy: -100.236653 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -231.971737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.971737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.080579 (E_RNA) where: Base-Base interactions energy: -147.039 where: short stacking energy: -80.096 Base-Backbone interact. energy: -0.055 local terms energy: -84.986973 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -18.477 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: 204 Temperature: 1.200000 Total energy: -243.689181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.689181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.738476 (E_RNA) where: Base-Base interactions energy: -156.709 where: short stacking energy: -93.149 Base-Backbone interact. energy: -0.100 local terms energy: -86.929610 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -190.928434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.928434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.651006 (E_RNA) where: Base-Base interactions energy: -115.616 where: short stacking energy: -56.968 Base-Backbone interact. energy: 1.281 local terms energy: -77.316813 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -10.206 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -219.576341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.576341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.613798 (E_RNA) where: Base-Base interactions energy: -150.462 where: short stacking energy: -71.863 Base-Backbone interact. energy: 0.123 local terms energy: -69.275276 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -18.676 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: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -199.552560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.552560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.971771 (E_RNA) where: Base-Base interactions energy: -127.660 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.264 local terms energy: -72.048155 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -10.817 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: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -279.157828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.157828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.160858 (E_RNA) where: Base-Base interactions energy: -173.446 where: short stacking energy: -102.577 Base-Backbone interact. energy: -0.004 local terms energy: -105.710009 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -25.397 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: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -289.926242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.926242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.937067 (E_RNA) where: Base-Base interactions energy: -181.436 where: short stacking energy: -97.834 Base-Backbone interact. energy: -0.444 local terms energy: -108.056704 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -262.751007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.751007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.946594 (E_RNA) where: Base-Base interactions energy: -166.380 where: short stacking energy: -104.548 Base-Backbone interact. energy: -0.438 local terms energy: -96.128112 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -23.459 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: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -256.354732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.354732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.597666 (E_RNA) where: Base-Base interactions energy: -164.232 where: short stacking energy: -99.405 Base-Backbone interact. energy: -0.141 local terms energy: -92.225491 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -251.329657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.329657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.378815 (E_RNA) where: Base-Base interactions energy: -163.369 where: short stacking energy: -85.672 Base-Backbone interact. energy: 1.359 local terms energy: -89.368746 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -230.625555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.625555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.634064 (E_RNA) where: Base-Base interactions energy: -138.893 where: short stacking energy: -75.902 Base-Backbone interact. energy: -0.027 local terms energy: -91.714489 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -17.180 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: 205 Temperature: 1.200000 Total energy: -238.543925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.543925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.922273 (E_RNA) where: Base-Base interactions energy: -147.093 where: short stacking energy: -86.532 Base-Backbone interact. energy: 0.030 local terms energy: -91.859900 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -25.553 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: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -235.332778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.332778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.420272 (E_RNA) where: Base-Base interactions energy: -158.265 where: short stacking energy: -88.162 Base-Backbone interact. energy: -0.207 local terms energy: -76.947938 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -204.563460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.563460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.748394 (E_RNA) where: Base-Base interactions energy: -121.045 where: short stacking energy: -65.502 Base-Backbone interact. energy: 0.578 local terms energy: -84.281695 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -11.896 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: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -200.184124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.184124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.286302 (E_RNA) where: Base-Base interactions energy: -128.469 where: short stacking energy: -64.185 Base-Backbone interact. energy: -1.136 local terms energy: -70.680816 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -14.254 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: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -304.858650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.858650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.858650 (E_RNA) where: Base-Base interactions energy: -196.123 where: short stacking energy: -116.946 Base-Backbone interact. energy: -0.006 local terms energy: -108.729912 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -30.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -281.252761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.252761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.294716 (E_RNA) where: Base-Base interactions energy: -177.290 where: short stacking energy: -93.633 Base-Backbone interact. energy: -0.014 local terms energy: -103.990433 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -20.552 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -267.154343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.154343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.192724 (E_RNA) where: Base-Base interactions energy: -174.872 where: short stacking energy: -97.416 Base-Backbone interact. energy: -0.061 local terms energy: -92.259663 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -258.200341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.200341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.233923 (E_RNA) where: Base-Base interactions energy: -155.203 where: short stacking energy: -94.364 Base-Backbone interact. energy: -0.215 local terms energy: -102.815990 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -232.352154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.352154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.641691 (E_RNA) where: Base-Base interactions energy: -141.356 where: short stacking energy: -87.020 Base-Backbone interact. energy: 0.240 local terms energy: -92.525594 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -235.473534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.473534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.131020 (E_RNA) where: Base-Base interactions energy: -147.672 where: short stacking energy: -83.485 Base-Backbone interact. energy: -0.103 local terms energy: -88.356097 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -228.401215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.401215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.596044 (E_RNA) where: Base-Base interactions energy: -139.137 where: short stacking energy: -84.217 Base-Backbone interact. energy: 1.718 local terms energy: -92.176993 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -248.554001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.554001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.709230 (E_RNA) where: Base-Base interactions energy: -159.373 where: short stacking energy: -100.836 Base-Backbone interact. energy: -0.003 local terms energy: -89.333495 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -202.323495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.323495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.589546 (E_RNA) where: Base-Base interactions energy: -139.502 where: short stacking energy: -70.131 Base-Backbone interact. energy: 0.662 local terms energy: -63.750187 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -14.766 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -220.836710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.836710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.102570 (E_RNA) where: Base-Base interactions energy: -137.841 where: short stacking energy: -72.994 Base-Backbone interact. energy: -0.149 local terms energy: -83.112553 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -12.627 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -309.391844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.391844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.418741 (E_RNA) where: Base-Base interactions energy: -199.453 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.415 local terms energy: -109.550529 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -27.650 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -283.530312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.530312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.715447 (E_RNA) where: Base-Base interactions energy: -165.834 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.287 local terms energy: -117.594559 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -28.854 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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -260.525193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.525193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.652664 (E_RNA) where: Base-Base interactions energy: -159.434 where: short stacking energy: -93.035 Base-Backbone interact. energy: -0.267 local terms energy: -100.951113 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -241.899565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.899565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.900869 (E_RNA) where: Base-Base interactions energy: -148.215 where: short stacking energy: -77.110 Base-Backbone interact. energy: -1.261 local terms energy: -92.425450 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -246.858625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.858625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.967345 (E_RNA) where: Base-Base interactions energy: -153.567 where: short stacking energy: -89.552 Base-Backbone interact. energy: -0.083 local terms energy: -93.317315 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -233.486696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.486696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.609293 (E_RNA) where: Base-Base interactions energy: -152.413 where: short stacking energy: -86.824 Base-Backbone interact. energy: -0.190 local terms energy: -81.006402 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -218.467132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.467132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.575851 (E_RNA) where: Base-Base interactions energy: -136.787 where: short stacking energy: -73.058 Base-Backbone interact. energy: -0.482 local terms energy: -81.307226 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -230.360514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.360514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.805213 (E_RNA) where: Base-Base interactions energy: -134.787 where: short stacking energy: -77.585 Base-Backbone interact. energy: -0.081 local terms energy: -95.936955 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -19.299 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: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -196.291090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.291090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.291090 (E_RNA) where: Base-Base interactions energy: -115.483 where: short stacking energy: -62.317 Base-Backbone interact. energy: -0.263 local terms energy: -80.544737 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -216.659302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.659302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.797754 (E_RNA) where: Base-Base interactions energy: -127.984 where: short stacking energy: -70.564 Base-Backbone interact. energy: -0.055 local terms energy: -88.759165 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -16.126 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: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -293.552300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.552300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.812509 (E_RNA) where: Base-Base interactions energy: -182.747 where: short stacking energy: -115.112 Base-Backbone interact. energy: -0.613 local terms energy: -110.452516 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -29.550 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: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -280.443456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.443456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.483392 (E_RNA) where: Base-Base interactions energy: -173.224 where: short stacking energy: -109.553 Base-Backbone interact. energy: -0.014 local terms energy: -107.245943 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -30.390 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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -265.261270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.261270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.286064 (E_RNA) where: Base-Base interactions energy: -169.673 where: short stacking energy: -101.659 Base-Backbone interact. energy: 0.547 local terms energy: -96.159928 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -23.232 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -259.413594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.413594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.513892 (E_RNA) where: Base-Base interactions energy: -159.240 where: short stacking energy: -96.292 Base-Backbone interact. energy: -1.500 local terms energy: -98.773623 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -22.415 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: 208 Temperature: 1.100000 Total energy: -257.947160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.947160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.333367 (E_RNA) where: Base-Base interactions energy: -155.413 where: short stacking energy: -91.150 Base-Backbone interact. energy: -0.126 local terms energy: -102.794537 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -243.993347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.993347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.026205 (E_RNA) where: Base-Base interactions energy: -150.409 where: short stacking energy: -93.715 Base-Backbone interact. energy: 0.200 local terms energy: -93.816910 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -30.458 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: 208 Temperature: 1.200000 Total energy: -261.908864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.908864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.991084 (E_RNA) where: Base-Base interactions energy: -168.859 where: short stacking energy: -97.384 Base-Backbone interact. energy: -0.010 local terms energy: -93.122200 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -25.392 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: 208 Temperature: 1.250000 Total energy: -222.964688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.964688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.244945 (E_RNA) where: Base-Base interactions energy: -141.171 where: short stacking energy: -85.421 Base-Backbone interact. energy: -0.246 local terms energy: -81.827483 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -20.012 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: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -214.246140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.246140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.695513 (E_RNA) where: Base-Base interactions energy: -133.845 where: short stacking energy: -78.199 Base-Backbone interact. energy: -0.036 local terms energy: -80.815169 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -19.554 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: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -193.981369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.981369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.120950 (E_RNA) where: Base-Base interactions energy: -116.915 where: short stacking energy: -59.811 Base-Backbone interact. energy: -0.151 local terms energy: -78.054369 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -285.548183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.548183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.891198 (E_RNA) where: Base-Base interactions energy: -175.327 where: short stacking energy: -104.866 Base-Backbone interact. energy: -0.717 local terms energy: -109.847006 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -25.436 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -285.701163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.701163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.804009 (E_RNA) where: Base-Base interactions energy: -181.592 where: short stacking energy: -94.521 Base-Backbone interact. energy: 0.048 local terms energy: -104.260516 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -26.217 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: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -272.437017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.437017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.663840 (E_RNA) where: Base-Base interactions energy: -171.459 where: short stacking energy: -100.518 Base-Backbone interact. energy: -1.129 local terms energy: -100.075997 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -29.298 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -257.922567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.922567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.155982 (E_RNA) where: Base-Base interactions energy: -156.220 where: short stacking energy: -92.501 Base-Backbone interact. energy: -1.064 local terms energy: -100.872250 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -20.563 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: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -234.757289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.757289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.837930 (E_RNA) where: Base-Base interactions energy: -151.400 where: short stacking energy: -89.671 Base-Backbone interact. energy: -0.077 local terms energy: -83.360299 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -18.731 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: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -250.307672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.307672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.318943 (E_RNA) where: Base-Base interactions energy: -162.867 where: short stacking energy: -88.136 Base-Backbone interact. energy: -0.274 local terms energy: -87.177689 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -23.506 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: 209 Temperature: 1.200000 Total energy: -231.992990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.992990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.257789 (E_RNA) where: Base-Base interactions energy: -139.967 where: short stacking energy: -86.146 Base-Backbone interact. energy: -0.366 local terms energy: -91.924217 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -209.143722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.143722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.447373 (E_RNA) where: Base-Base interactions energy: -124.913 where: short stacking energy: -68.434 Base-Backbone interact. energy: -0.406 local terms energy: -84.127655 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -7.199 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: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -202.856371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.856371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.917602 (E_RNA) where: Base-Base interactions energy: -129.055 where: short stacking energy: -75.338 Base-Backbone interact. energy: 2.093 local terms energy: -75.955686 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -11.757 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: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -199.867210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.867210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.155950 (E_RNA) where: Base-Base interactions energy: -125.184 where: short stacking energy: -68.718 Base-Backbone interact. energy: -0.081 local terms energy: -74.891573 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -286.023211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.023211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.532842 (E_RNA) where: Base-Base interactions energy: -191.123 where: short stacking energy: -97.951 Base-Backbone interact. energy: -0.509 local terms energy: -94.901334 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -20.507 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: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -275.380581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.380581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.405882 (E_RNA) where: Base-Base interactions energy: -177.187 where: short stacking energy: -96.647 Base-Backbone interact. energy: -0.140 local terms energy: -98.078746 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -273.264452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.264452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.276143 (E_RNA) where: Base-Base interactions energy: -168.693 where: short stacking energy: -105.463 Base-Backbone interact. energy: -0.039 local terms energy: -104.544150 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -267.158069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.158069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.234901 (E_RNA) where: Base-Base interactions energy: -171.712 where: short stacking energy: -101.420 Base-Backbone interact. energy: -0.492 local terms energy: -95.031576 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -255.546194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.546194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.664596 (E_RNA) where: Base-Base interactions energy: -161.150 where: short stacking energy: -93.990 Base-Backbone interact. energy: -0.022 local terms energy: -94.493135 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -234.165477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.165477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.277395 (E_RNA) where: Base-Base interactions energy: -134.855 where: short stacking energy: -87.967 Base-Backbone interact. energy: 0.330 local terms energy: -99.752099 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -20.535 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: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -221.118289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.118289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.118289 (E_RNA) where: Base-Base interactions energy: -143.641 where: short stacking energy: -74.759 Base-Backbone interact. energy: 0.948 local terms energy: -78.424636 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -220.072457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.072457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.697839 (E_RNA) where: Base-Base interactions energy: -130.545 where: short stacking energy: -67.993 Base-Backbone interact. energy: -0.219 local terms energy: -89.933893 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -16.314 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: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -204.455180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.455180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.572035 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -60.250 Base-Backbone interact. energy: -0.694 local terms energy: -77.879547 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -193.850372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.850372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.044454 (E_RNA) where: Base-Base interactions energy: -126.094 where: short stacking energy: -65.659 Base-Backbone interact. energy: -0.415 local terms energy: -67.535902 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -11.488 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: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -294.026737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.026737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.190388 (E_RNA) where: Base-Base interactions energy: -185.903 where: short stacking energy: -107.856 Base-Backbone interact. energy: -0.126 local terms energy: -108.161611 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -27.862 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: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -275.937796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.937796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.942927 (E_RNA) where: Base-Base interactions energy: -176.720 where: short stacking energy: -110.079 Base-Backbone interact. energy: -0.188 local terms energy: -99.034455 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -268.139823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.139823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.158852 (E_RNA) where: Base-Base interactions energy: -170.416 where: short stacking energy: -99.201 Base-Backbone interact. energy: -0.418 local terms energy: -97.325302 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -23.711 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: 211 Temperature: 1.050000 Total energy: -259.068440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.068440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.091236 (E_RNA) where: Base-Base interactions energy: -168.416 where: short stacking energy: -90.951 Base-Backbone interact. energy: -0.539 local terms energy: -90.136174 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -19.945 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: 211 Temperature: 1.100000 Total energy: -267.315478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.315478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.425923 (E_RNA) where: Base-Base interactions energy: -177.974 where: short stacking energy: -97.851 Base-Backbone interact. energy: -0.896 local terms energy: -88.556165 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -230.971753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.971753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.148697 (E_RNA) where: Base-Base interactions energy: -143.031 where: short stacking energy: -81.370 Base-Backbone interact. energy: -0.177 local terms energy: -87.940653 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -20.820 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: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -224.998452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.998452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.051105 (E_RNA) where: Base-Base interactions energy: -138.101 where: short stacking energy: -84.371 Base-Backbone interact. energy: -0.110 local terms energy: -86.840047 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -215.236437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.236437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.362321 (E_RNA) where: Base-Base interactions energy: -135.064 where: short stacking energy: -70.697 Base-Backbone interact. energy: -0.627 local terms energy: -79.671415 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -14.512 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: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -201.583562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.583562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.750773 (E_RNA) where: Base-Base interactions energy: -121.673 where: short stacking energy: -60.194 Base-Backbone interact. energy: -0.276 local terms energy: -79.801418 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -11.918 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: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -214.567597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.567597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.623644 (E_RNA) where: Base-Base interactions energy: -132.791 where: short stacking energy: -81.673 Base-Backbone interact. energy: -1.235 local terms energy: -80.597732 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -284.451523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.451523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.482587 (E_RNA) where: Base-Base interactions energy: -181.123 where: short stacking energy: -104.089 Base-Backbone interact. energy: -0.118 local terms energy: -103.242109 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -24.211 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -293.170916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.170916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.255029 (E_RNA) where: Base-Base interactions energy: -188.214 where: short stacking energy: -109.076 Base-Backbone interact. energy: -0.311 local terms energy: -104.730007 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -271.495132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.495132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.726521 (E_RNA) where: Base-Base interactions energy: -171.863 where: short stacking energy: -97.657 Base-Backbone interact. energy: -0.963 local terms energy: -98.900920 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -267.125965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.125965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.439981 (E_RNA) where: Base-Base interactions energy: -179.283 where: short stacking energy: -82.942 Base-Backbone interact. energy: -0.723 local terms energy: -87.433929 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -20.499 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -240.947924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.947924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.207426 (E_RNA) where: Base-Base interactions energy: -151.750 where: short stacking energy: -91.331 Base-Backbone interact. energy: -0.075 local terms energy: -89.382471 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -19.165 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -232.482575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.482575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.783679 (E_RNA) where: Base-Base interactions energy: -149.375 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.201 local terms energy: -83.207768 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -246.403081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.403081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.545133 (E_RNA) where: Base-Base interactions energy: -160.262 where: short stacking energy: -87.770 Base-Backbone interact. energy: -0.877 local terms energy: -85.405199 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -17.662 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: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -212.095857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.095857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.603825 (E_RNA) where: Base-Base interactions energy: -134.440 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.204 local terms energy: -77.959668 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -11.823 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: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -196.525549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.525549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.361454 (E_RNA) where: Base-Base interactions energy: -117.114 where: short stacking energy: -82.382 Base-Backbone interact. energy: -0.752 local terms energy: -79.495103 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -190.712445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.712445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.818846 (E_RNA) where: Base-Base interactions energy: -122.913 where: short stacking energy: -61.175 Base-Backbone interact. energy: 0.960 local terms energy: -68.865493 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -11.005 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: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -296.560070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.560070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.576233 (E_RNA) where: Base-Base interactions energy: -188.589 where: short stacking energy: -122.628 Base-Backbone interact. energy: -0.367 local terms energy: -107.619950 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -280.942510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.942510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.970360 (E_RNA) where: Base-Base interactions energy: -171.557 where: short stacking energy: -99.562 Base-Backbone interact. energy: -1.217 local terms energy: -108.196549 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -275.717626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.717626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.805042 (E_RNA) where: Base-Base interactions energy: -168.038 where: short stacking energy: -107.474 Base-Backbone interact. energy: -0.234 local terms energy: -107.533319 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -263.163494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.163494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.347293 (E_RNA) where: Base-Base interactions energy: -167.705 where: short stacking energy: -98.264 Base-Backbone interact. energy: -0.544 local terms energy: -95.098269 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -21.247 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -256.203161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.203161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.219453 (E_RNA) where: Base-Base interactions energy: -154.348 where: short stacking energy: -91.619 Base-Backbone interact. energy: 0.326 local terms energy: -102.198000 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -233.402774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.402774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.741527 (E_RNA) where: Base-Base interactions energy: -149.541 where: short stacking energy: -82.896 Base-Backbone interact. energy: -1.104 local terms energy: -83.096508 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -245.455414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.455414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.562005 (E_RNA) where: Base-Base interactions energy: -150.630 where: short stacking energy: -85.641 Base-Backbone interact. energy: -0.005 local terms energy: -94.927113 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -224.463815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.463815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.567679 (E_RNA) where: Base-Base interactions energy: -137.683 where: short stacking energy: -81.040 Base-Backbone interact. energy: -0.090 local terms energy: -86.793968 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -18.597 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: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -214.038449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.038449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.268238 (E_RNA) where: Base-Base interactions energy: -136.936 where: short stacking energy: -77.916 Base-Backbone interact. energy: -0.378 local terms energy: -76.955003 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -15.239 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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -187.055875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.055875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.254929 (E_RNA) where: Base-Base interactions energy: -119.983 where: short stacking energy: -57.306 Base-Backbone interact. energy: 2.139 local terms energy: -69.410564 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -5.978 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: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -281.518897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.518897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.624435 (E_RNA) where: Base-Base interactions energy: -178.576 where: short stacking energy: -104.467 Base-Backbone interact. energy: -0.539 local terms energy: -102.509853 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -24.319 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -269.754180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.754180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.812061 (E_RNA) where: Base-Base interactions energy: -168.709 where: short stacking energy: -101.505 Base-Backbone interact. energy: -0.014 local terms energy: -101.089021 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -23.067 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -266.996830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.996830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.103685 (E_RNA) where: Base-Base interactions energy: -162.857 where: short stacking energy: -95.268 Base-Backbone interact. energy: -0.127 local terms energy: -104.119242 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -259.735240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.735240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.777427 (E_RNA) where: Base-Base interactions energy: -162.787 where: short stacking energy: -95.744 Base-Backbone interact. energy: -0.021 local terms energy: -96.969339 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -242.333433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.333433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.843789 (E_RNA) where: Base-Base interactions energy: -150.823 where: short stacking energy: -92.759 Base-Backbone interact. energy: -0.041 local terms energy: -91.979276 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -24.470 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: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -230.700023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.700023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.715717 (E_RNA) where: Base-Base interactions energy: -149.925 where: short stacking energy: -78.361 Base-Backbone interact. energy: -0.606 local terms energy: -80.184796 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -236.324314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.324314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.539710 (E_RNA) where: Base-Base interactions energy: -139.050 where: short stacking energy: -75.639 Base-Backbone interact. energy: -0.625 local terms energy: -96.865145 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -19.052 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: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -225.748960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.748960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.783994 (E_RNA) where: Base-Base interactions energy: -134.862 where: short stacking energy: -74.959 Base-Backbone interact. energy: -0.117 local terms energy: -90.804255 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -204.234913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.234913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.571630 (E_RNA) where: Base-Base interactions energy: -123.226 where: short stacking energy: -64.224 Base-Backbone interact. energy: -0.060 local terms energy: -83.285902 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -184.919404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.919404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.647569 (E_RNA) where: Base-Base interactions energy: -104.086 where: short stacking energy: -62.317 Base-Backbone interact. energy: 1.379 local terms energy: -84.940489 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -290.618450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.618450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.618450 (E_RNA) where: Base-Base interactions energy: -184.822 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.850 local terms energy: -104.946560 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -26.499 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -286.002790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.002790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.069829 (E_RNA) where: Base-Base interactions energy: -172.519 where: short stacking energy: -106.565 Base-Backbone interact. energy: -0.653 local terms energy: -112.898023 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -28.332 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -258.470056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.470056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.488642 (E_RNA) where: Base-Base interactions energy: -163.780 where: short stacking energy: -92.629 Base-Backbone interact. energy: 1.131 local terms energy: -95.840222 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -265.952837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.952837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.004698 (E_RNA) where: Base-Base interactions energy: -164.943 where: short stacking energy: -103.258 Base-Backbone interact. energy: -0.647 local terms energy: -100.414590 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -24.207 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: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -251.984518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.984518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.316275 (E_RNA) where: Base-Base interactions energy: -156.468 where: short stacking energy: -94.052 Base-Backbone interact. energy: -1.282 local terms energy: -94.566229 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -22.827 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: 215 Temperature: 1.150000 Total energy: -248.983729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.983729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.017619 (E_RNA) where: Base-Base interactions energy: -158.218 where: short stacking energy: -91.061 Base-Backbone interact. energy: -0.640 local terms energy: -90.159905 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -232.814189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.814189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.944354 (E_RNA) where: Base-Base interactions energy: -146.299 where: short stacking energy: -78.656 Base-Backbone interact. energy: -0.319 local terms energy: -86.326127 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -16.791 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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -221.637199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.637199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.798777 (E_RNA) where: Base-Base interactions energy: -144.647 where: short stacking energy: -79.384 Base-Backbone interact. energy: -0.312 local terms energy: -76.840556 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -16.702 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: 215 Temperature: 1.300000 Total energy: -204.445255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.445255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.467929 (E_RNA) where: Base-Base interactions energy: -143.125 where: short stacking energy: -77.854 Base-Backbone interact. energy: 5.423 local terms energy: -66.766399 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -187.801773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.801773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.006023 (E_RNA) where: Base-Base interactions energy: -119.569 where: short stacking energy: -67.141 Base-Backbone interact. energy: 0.131 local terms energy: -68.568174 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -287.700699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.700699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.708486 (E_RNA) where: Base-Base interactions energy: -171.746 where: short stacking energy: -103.871 Base-Backbone interact. energy: -0.187 local terms energy: -115.776071 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -288.434407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.434407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.459892 (E_RNA) where: Base-Base interactions energy: -185.919 where: short stacking energy: -99.878 Base-Backbone interact. energy: 0.091 local terms energy: -102.631872 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -266.946226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.946226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.261013 (E_RNA) where: Base-Base interactions energy: -163.790 where: short stacking energy: -97.252 Base-Backbone interact. energy: -0.412 local terms energy: -103.059459 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -24.477 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: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -256.917160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.917160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.949420 (E_RNA) where: Base-Base interactions energy: -156.067 where: short stacking energy: -90.485 Base-Backbone interact. energy: -0.654 local terms energy: -100.228532 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -23.340 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: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -249.811439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.811439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.916578 (E_RNA) where: Base-Base interactions energy: -158.214 where: short stacking energy: -94.201 Base-Backbone interact. energy: 0.612 local terms energy: -92.314577 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -21.376 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -235.792067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.792067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.077554 (E_RNA) where: Base-Base interactions energy: -140.428 where: short stacking energy: -98.222 Base-Backbone interact. energy: -0.016 local terms energy: -95.633230 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -27.218 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: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -218.505269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.505269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.682573 (E_RNA) where: Base-Base interactions energy: -132.686 where: short stacking energy: -71.264 Base-Backbone interact. energy: -1.287 local terms energy: -84.709705 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -12.929 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: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -192.963275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.963275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.354177 (E_RNA) where: Base-Base interactions energy: -118.042 where: short stacking energy: -58.487 Base-Backbone interact. energy: -0.623 local terms energy: -74.688532 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -217.757067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.757067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.258444 (E_RNA) where: Base-Base interactions energy: -131.160 where: short stacking energy: -78.062 Base-Backbone interact. energy: 1.414 local terms energy: -88.512601 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -21.423 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: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -187.485905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.485905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.763115 (E_RNA) where: Base-Base interactions energy: -115.946 where: short stacking energy: -68.604 Base-Backbone interact. energy: -1.527 local terms energy: -70.289451 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -7.862 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: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -290.165918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.165918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.220076 (E_RNA) where: Base-Base interactions energy: -176.372 where: short stacking energy: -111.882 Base-Backbone interact. energy: -0.003 local terms energy: -113.844566 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -272.339060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.339060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.759704 (E_RNA) where: Base-Base interactions energy: -164.396 where: short stacking energy: -107.501 Base-Backbone interact. energy: -0.225 local terms energy: -108.138556 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -31.631 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: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -273.762796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.762796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.801921 (E_RNA) where: Base-Base interactions energy: -172.698 where: short stacking energy: -93.929 Base-Backbone interact. energy: 0.565 local terms energy: -101.668724 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -258.009813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.009813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.162799 (E_RNA) where: Base-Base interactions energy: -163.328 where: short stacking energy: -95.648 Base-Backbone interact. energy: -0.414 local terms energy: -94.420290 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -22.309 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: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -252.403368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.403368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.731686 (E_RNA) where: Base-Base interactions energy: -148.037 where: short stacking energy: -89.813 Base-Backbone interact. energy: -0.425 local terms energy: -104.270041 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -24.486 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: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -255.904051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.904051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.117070 (E_RNA) where: Base-Base interactions energy: -160.502 where: short stacking energy: -99.890 Base-Backbone interact. energy: -0.045 local terms energy: -95.569459 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -219.247997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.247997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.297428 (E_RNA) where: Base-Base interactions energy: -140.760 where: short stacking energy: -76.239 Base-Backbone interact. energy: 1.070 local terms energy: -79.607822 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -16.850 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -223.651652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.651652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.291802 (E_RNA) where: Base-Base interactions energy: -130.846 where: short stacking energy: -78.352 Base-Backbone interact. energy: -0.352 local terms energy: -93.093665 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -19.260 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -189.197124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.197124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.430506 (E_RNA) where: Base-Base interactions energy: -122.381 where: short stacking energy: -73.197 Base-Backbone interact. energy: -0.693 local terms energy: -66.355665 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -8.064 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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -190.835000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.835000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.101252 (E_RNA) where: Base-Base interactions energy: -123.599 where: short stacking energy: -53.836 Base-Backbone interact. energy: -0.524 local terms energy: -66.978126 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -8.345 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: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -281.510496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.510496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.535445 (E_RNA) where: Base-Base interactions energy: -170.945 where: short stacking energy: -104.608 Base-Backbone interact. energy: -1.252 local terms energy: -109.338158 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -298.023235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.023235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.074134 (E_RNA) where: Base-Base interactions energy: -183.385 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.765 local terms energy: -113.924628 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -31.756 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: 218 Temperature: 1.000000 Total energy: -274.450132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.450132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.506289 (E_RNA) where: Base-Base interactions energy: -177.929 where: short stacking energy: -107.897 Base-Backbone interact. energy: -0.029 local terms energy: -96.548030 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -27.189 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: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -274.759881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.759881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.789165 (E_RNA) where: Base-Base interactions energy: -174.776 where: short stacking energy: -96.489 Base-Backbone interact. energy: -0.290 local terms energy: -99.722631 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -25.553 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: 218 Temperature: 1.100000 Total energy: -238.603886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.603886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.853172 (E_RNA) where: Base-Base interactions energy: -147.699 where: short stacking energy: -80.590 Base-Backbone interact. energy: -0.150 local terms energy: -91.003272 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -16.792 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: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -226.542279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.542279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.714721 (E_RNA) where: Base-Base interactions energy: -137.842 where: short stacking energy: -66.377 Base-Backbone interact. energy: -0.098 local terms energy: -88.774644 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -19.579 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: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -207.398380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.398380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.939514 (E_RNA) where: Base-Base interactions energy: -131.046 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.220 local terms energy: -76.672917 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -12.350 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: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -212.826549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.826549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.123111 (E_RNA) where: Base-Base interactions energy: -132.377 where: short stacking energy: -76.404 Base-Backbone interact. energy: -0.107 local terms energy: -80.638901 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -11.605 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: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -213.811528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.811528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.811528 (E_RNA) where: Base-Base interactions energy: -125.419 where: short stacking energy: -68.881 Base-Backbone interact. energy: -0.333 local terms energy: -88.059665 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -21.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -190.900207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.900207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.461993 (E_RNA) where: Base-Base interactions energy: -109.697 where: short stacking energy: -59.496 Base-Backbone interact. energy: -0.708 local terms energy: -81.056554 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -11.218 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: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -280.806916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.806916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.860775 (E_RNA) where: Base-Base interactions energy: -173.491 where: short stacking energy: -104.261 Base-Backbone interact. energy: -0.334 local terms energy: -107.036308 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -287.283621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.283621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.323275 (E_RNA) where: Base-Base interactions energy: -179.482 where: short stacking energy: -110.001 Base-Backbone interact. energy: -0.611 local terms energy: -107.230350 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -29.803 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: 219 Temperature: 1.000000 Total energy: -268.435623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.435623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.791433 (E_RNA) where: Base-Base interactions energy: -167.372 where: short stacking energy: -106.154 Base-Backbone interact. energy: -0.096 local terms energy: -101.322557 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -25.800 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: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -250.312529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.312529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.423434 (E_RNA) where: Base-Base interactions energy: -154.686 where: short stacking energy: -95.421 Base-Backbone interact. energy: -0.050 local terms energy: -95.687667 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -22.856 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: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -234.175411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.175411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.189130 (E_RNA) where: Base-Base interactions energy: -139.374 where: short stacking energy: -75.773 Base-Backbone interact. energy: -0.116 local terms energy: -94.699266 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -229.959417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.959417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.424222 (E_RNA) where: Base-Base interactions energy: -141.860 where: short stacking energy: -77.466 Base-Backbone interact. energy: -1.283 local terms energy: -87.280564 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -15.620 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: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -228.278102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.278102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.467080 (E_RNA) where: Base-Base interactions energy: -146.741 where: short stacking energy: -82.237 Base-Backbone interact. energy: -1.058 local terms energy: -80.668736 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -15.841 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -221.251177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.251177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.259097 (E_RNA) where: Base-Base interactions energy: -156.716 where: short stacking energy: -87.282 Base-Backbone interact. energy: -0.461 local terms energy: -64.081825 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -16.592 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: 219 Temperature: 1.300000 Total energy: -215.937371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.937371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.971770 (E_RNA) where: Base-Base interactions energy: -132.072 where: short stacking energy: -71.280 Base-Backbone interact. energy: -0.139 local terms energy: -83.760650 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -180.371419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.371419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.703922 (E_RNA) where: Base-Base interactions energy: -113.199 where: short stacking energy: -53.749 Base-Backbone interact. energy: -0.449 local terms energy: -67.056318 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -9.163 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: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -275.789687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.789687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.842961 (E_RNA) where: Base-Base interactions energy: -172.362 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.079 local terms energy: -103.402028 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -25.337 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -274.427019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.427019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.468556 (E_RNA) where: Base-Base interactions energy: -169.703 where: short stacking energy: -106.762 Base-Backbone interact. energy: -0.009 local terms energy: -104.756670 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -256.458726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.458726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.612834 (E_RNA) where: Base-Base interactions energy: -152.265 where: short stacking energy: -91.403 Base-Backbone interact. energy: -0.008 local terms energy: -104.339462 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -19.937 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -254.505662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.505662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.626726 (E_RNA) where: Base-Base interactions energy: -157.739 where: short stacking energy: -93.252 Base-Backbone interact. energy: -0.041 local terms energy: -96.846932 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -23.325 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: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -254.850339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.850339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.883072 (E_RNA) where: Base-Base interactions energy: -156.481 where: short stacking energy: -90.023 Base-Backbone interact. energy: -0.610 local terms energy: -97.792127 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -24.867 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: 220 Temperature: 1.150000 Total energy: -237.426829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.426829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.845878 (E_RNA) where: Base-Base interactions energy: -148.264 where: short stacking energy: -75.046 Base-Backbone interact. energy: -0.046 local terms energy: -89.535808 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -18.063 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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -236.628995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.628995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.868185 (E_RNA) where: Base-Base interactions energy: -145.635 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.031 local terms energy: -91.202305 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -21.724 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -213.205733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.205733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.310832 (E_RNA) where: Base-Base interactions energy: -138.872 where: short stacking energy: -74.728 Base-Backbone interact. energy: -0.367 local terms energy: -74.071984 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -14.285 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: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -213.935572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.935572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.211480 (E_RNA) where: Base-Base interactions energy: -119.020 where: short stacking energy: -65.498 Base-Backbone interact. energy: -0.037 local terms energy: -95.154328 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -187.949312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.949312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.716181 (E_RNA) where: Base-Base interactions energy: -105.607 where: short stacking energy: -67.714 Base-Backbone interact. energy: -0.107 local terms energy: -85.001687 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -285.388111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.388111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.388396 (E_RNA) where: Base-Base interactions energy: -173.144 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.140 local terms energy: -112.104216 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -291.387751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.387751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.391171 (E_RNA) where: Base-Base interactions energy: -174.005 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.004 local terms energy: -117.382468 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -260.616785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.616785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.856161 (E_RNA) where: Base-Base interactions energy: -171.079 where: short stacking energy: -103.540 Base-Backbone interact. energy: -1.156 local terms energy: -88.620481 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -20.122 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -255.524843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.524843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.607628 (E_RNA) where: Base-Base interactions energy: -156.925 where: short stacking energy: -99.221 Base-Backbone interact. energy: -0.849 local terms energy: -97.834253 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -242.825712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.825712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.942912 (E_RNA) where: Base-Base interactions energy: -154.981 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.101 local terms energy: -87.860889 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -238.121865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.121865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.121865 (E_RNA) where: Base-Base interactions energy: -154.263 where: short stacking energy: -76.730 Base-Backbone interact. energy: -0.007 local terms energy: -83.852245 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -218.366169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.366169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.612355 (E_RNA) where: Base-Base interactions energy: -133.906 where: short stacking energy: -78.626 Base-Backbone interact. energy: -0.037 local terms energy: -84.669978 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -18.825 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: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -215.158792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.158792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.207511 (E_RNA) where: Base-Base interactions energy: -127.384 where: short stacking energy: -70.583 Base-Backbone interact. energy: -0.263 local terms energy: -87.560331 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -160.765133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.765133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.685737 (E_RNA) where: Base-Base interactions energy: -90.641 where: short stacking energy: -54.698 Base-Backbone interact. energy: 0.499 local terms energy: -74.543693 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -193.056895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.056895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.241197 (E_RNA) where: Base-Base interactions energy: -128.282 where: short stacking energy: -70.463 Base-Backbone interact. energy: -0.047 local terms energy: -64.912721 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: 1.160 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -301.337377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.337377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.460122 (E_RNA) where: Base-Base interactions energy: -187.071 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.001 local terms energy: -114.388753 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -291.803895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.803895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.831272 (E_RNA) where: Base-Base interactions energy: -174.928 where: short stacking energy: -109.681 Base-Backbone interact. energy: -0.015 local terms energy: -116.888403 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -252.325828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.325828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.352126 (E_RNA) where: Base-Base interactions energy: -157.859 where: short stacking energy: -93.806 Base-Backbone interact. energy: -1.606 local terms energy: -92.886830 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -248.426456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.426456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.683614 (E_RNA) where: Base-Base interactions energy: -150.205 where: short stacking energy: -81.707 Base-Backbone interact. energy: -0.290 local terms energy: -98.189317 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -268.088044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.088044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.824942 (E_RNA) where: Base-Base interactions energy: -168.446 where: short stacking energy: -83.802 Base-Backbone interact. energy: -0.337 local terms energy: -100.041634 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -22.319 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: 222 Temperature: 1.150000 Total energy: -242.268691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.268691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.273135 (E_RNA) where: Base-Base interactions energy: -148.093 where: short stacking energy: -82.922 Base-Backbone interact. energy: -0.065 local terms energy: -94.114675 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -231.036961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.036961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.049589 (E_RNA) where: Base-Base interactions energy: -156.985 where: short stacking energy: -98.901 Base-Backbone interact. energy: -0.218 local terms energy: -73.846732 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -19.034 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: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -216.442990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.442990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.610106 (E_RNA) where: Base-Base interactions energy: -127.040 where: short stacking energy: -71.341 Base-Backbone interact. energy: -0.384 local terms energy: -89.185627 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -15.708 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: 222 Temperature: 1.300000 Total energy: -184.118865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.118865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.476045 (E_RNA) where: Base-Base interactions energy: -109.926 where: short stacking energy: -66.211 Base-Backbone interact. energy: -0.527 local terms energy: -75.023030 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -197.062839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.062839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.356019 (E_RNA) where: Base-Base interactions energy: -130.830 where: short stacking energy: -64.273 Base-Backbone interact. energy: -2.073 local terms energy: -64.453021 where: bonds (distance) C4'-P energy: -9.351 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -10.028 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: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -295.004939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.004939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.044902 (E_RNA) where: Base-Base interactions energy: -186.011 where: short stacking energy: -117.780 Base-Backbone interact. energy: -0.216 local terms energy: -108.817984 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -252.468589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.468589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.546539 (E_RNA) where: Base-Base interactions energy: -147.414 where: short stacking energy: -86.841 Base-Backbone interact. energy: -0.078 local terms energy: -105.054628 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -274.470033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.470033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.470033 (E_RNA) where: Base-Base interactions energy: -171.170 where: short stacking energy: -102.155 Base-Backbone interact. energy: -0.039 local terms energy: -103.260901 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -273.161890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.161890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.315666 (E_RNA) where: Base-Base interactions energy: -172.949 where: short stacking energy: -102.713 Base-Backbone interact. energy: -0.144 local terms energy: -100.223302 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -24.961 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: 223 Temperature: 1.100000 Total energy: -252.384154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.384154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.693835 (E_RNA) where: Base-Base interactions energy: -160.451 where: short stacking energy: -85.412 Base-Backbone interact. energy: -0.249 local terms energy: -91.993447 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -16.769 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -234.785139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.785139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.531569 (E_RNA) where: Base-Base interactions energy: -148.790 where: short stacking energy: -83.342 Base-Backbone interact. energy: -0.155 local terms energy: -86.586838 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -213.481068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.481068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.633612 (E_RNA) where: Base-Base interactions energy: -131.887 where: short stacking energy: -69.166 Base-Backbone interact. energy: -0.175 local terms energy: -81.571560 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -7.338 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -224.899332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.899332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.985892 (E_RNA) where: Base-Base interactions energy: -136.466 where: short stacking energy: -85.559 Base-Backbone interact. energy: -0.091 local terms energy: -89.428157 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -200.168381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.168381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.494538 (E_RNA) where: Base-Base interactions energy: -129.009 where: short stacking energy: -73.776 Base-Backbone interact. energy: -0.958 local terms energy: -70.526922 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -12.365 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: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -195.612520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.612520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.615480 (E_RNA) where: Base-Base interactions energy: -114.233 where: short stacking energy: -58.830 Base-Backbone interact. energy: -0.090 local terms energy: -81.292561 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -268.510645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.510645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.925392 (E_RNA) where: Base-Base interactions energy: -162.855 where: short stacking energy: -92.970 Base-Backbone interact. energy: -0.400 local terms energy: -105.670270 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -20.628 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: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -286.034741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.034741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.104394 (E_RNA) where: Base-Base interactions energy: -185.432 where: short stacking energy: -117.345 Base-Backbone interact. energy: -0.109 local terms energy: -100.563306 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -273.084119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.084119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.264046 (E_RNA) where: Base-Base interactions energy: -168.358 where: short stacking energy: -105.553 Base-Backbone interact. energy: 0.031 local terms energy: -104.936356 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -27.335 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: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -245.452941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.452941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.474196 (E_RNA) where: Base-Base interactions energy: -154.127 where: short stacking energy: -89.585 Base-Backbone interact. energy: 0.399 local terms energy: -91.746127 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -261.787279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.787279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.802402 (E_RNA) where: Base-Base interactions energy: -173.805 where: short stacking energy: -93.411 Base-Backbone interact. energy: -0.130 local terms energy: -87.867691 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -19.391 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: 224 Temperature: 1.150000 Total energy: -234.816704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.816704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.816704 (E_RNA) where: Base-Base interactions energy: -142.345 where: short stacking energy: -78.593 Base-Backbone interact. energy: -0.203 local terms energy: -92.268067 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -226.132606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.132606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.255671 (E_RNA) where: Base-Base interactions energy: -148.268 where: short stacking energy: -85.891 Base-Backbone interact. energy: 1.269 local terms energy: -79.255989 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -206.894209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.894209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.729535 (E_RNA) where: Base-Base interactions energy: -135.806 where: short stacking energy: -79.025 Base-Backbone interact. energy: -0.348 local terms energy: -71.575569 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -206.256160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.256160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.325471 (E_RNA) where: Base-Base interactions energy: -138.213 where: short stacking energy: -74.156 Base-Backbone interact. energy: -0.257 local terms energy: -67.855858 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -8.605 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: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -197.430323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.430323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.603285 (E_RNA) where: Base-Base interactions energy: -127.066 where: short stacking energy: -73.271 Base-Backbone interact. energy: -0.256 local terms energy: -70.281280 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -286.152770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.152770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.175950 (E_RNA) where: Base-Base interactions energy: -186.163 where: short stacking energy: -103.574 Base-Backbone interact. energy: -1.517 local terms energy: -98.496567 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -23.593 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -271.574776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.574776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.858092 (E_RNA) where: Base-Base interactions energy: -171.483 where: short stacking energy: -105.635 Base-Backbone interact. energy: 3.478 local terms energy: -103.853384 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -25.578 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: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -283.604066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.604066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.659068 (E_RNA) where: Base-Base interactions energy: -178.535 where: short stacking energy: -97.018 Base-Backbone interact. energy: -0.012 local terms energy: -105.111829 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -22.341 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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -270.508227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.508227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.508227 (E_RNA) where: Base-Base interactions energy: -178.503 where: short stacking energy: -95.878 Base-Backbone interact. energy: 0.101 local terms energy: -92.106211 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -248.759710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.759710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.821169 (E_RNA) where: Base-Base interactions energy: -162.657 where: short stacking energy: -94.619 Base-Backbone interact. energy: 0.130 local terms energy: -86.293581 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -19.522 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: 225 Temperature: 1.150000 Total energy: -238.620532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.620532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.797712 (E_RNA) where: Base-Base interactions energy: -148.521 where: short stacking energy: -88.857 Base-Backbone interact. energy: -0.074 local terms energy: -90.201995 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -21.142 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: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -237.682106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.682106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.759269 (E_RNA) where: Base-Base interactions energy: -150.474 where: short stacking energy: -80.860 Base-Backbone interact. energy: 0.241 local terms energy: -87.525987 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -21.743 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: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -214.694828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.694828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.710430 (E_RNA) where: Base-Base interactions energy: -134.170 where: short stacking energy: -76.620 Base-Backbone interact. energy: -0.149 local terms energy: -80.391926 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -192.220515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.220515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.372100 (E_RNA) where: Base-Base interactions energy: -112.854 where: short stacking energy: -56.432 Base-Backbone interact. energy: -0.328 local terms energy: -79.190403 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -10.927 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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -190.564254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.564254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.597912 (E_RNA) where: Base-Base interactions energy: -106.751 where: short stacking energy: -44.582 Base-Backbone interact. energy: -0.858 local terms energy: -82.989175 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -274.030983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.030983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.361879 (E_RNA) where: Base-Base interactions energy: -166.995 where: short stacking energy: -99.273 Base-Backbone interact. energy: -0.223 local terms energy: -107.143184 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -285.464637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.464637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.555990 (E_RNA) where: Base-Base interactions energy: -178.340 where: short stacking energy: -115.869 Base-Backbone interact. energy: -0.814 local terms energy: -106.401838 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -31.034 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: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -271.009137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.009137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.057542 (E_RNA) where: Base-Base interactions energy: -164.435 where: short stacking energy: -94.926 Base-Backbone interact. energy: -0.343 local terms energy: -106.279636 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -244.590255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.590255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.634618 (E_RNA) where: Base-Base interactions energy: -145.633 where: short stacking energy: -74.896 Base-Backbone interact. energy: 2.266 local terms energy: -101.267634 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -20.174 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: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -256.877201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.877201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.915671 (E_RNA) where: Base-Base interactions energy: -161.209 where: short stacking energy: -99.344 Base-Backbone interact. energy: 0.139 local terms energy: -95.846421 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -22.924 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: 226 Temperature: 1.150000 Total energy: -252.978805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.978805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.153351 (E_RNA) where: Base-Base interactions energy: -164.861 where: short stacking energy: -94.619 Base-Backbone interact. energy: -0.136 local terms energy: -88.155901 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -216.783977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.783977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.847675 (E_RNA) where: Base-Base interactions energy: -153.909 where: short stacking energy: -82.801 Base-Backbone interact. energy: 2.423 local terms energy: -65.361300 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -224.051911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.051911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.470029 (E_RNA) where: Base-Base interactions energy: -138.924 where: short stacking energy: -83.608 Base-Backbone interact. energy: 1.471 local terms energy: -87.016708 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -20.609 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: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -210.714965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.714965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.970136 (E_RNA) where: Base-Base interactions energy: -122.417 where: short stacking energy: -70.697 Base-Backbone interact. energy: -0.340 local terms energy: -88.213257 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -16.651 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -197.544739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.544739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.487936 (E_RNA) where: Base-Base interactions energy: -128.757 where: short stacking energy: -72.342 Base-Backbone interact. energy: -0.221 local terms energy: -69.510413 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -11.250 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: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -276.820628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.820628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.038257 (E_RNA) where: Base-Base interactions energy: -173.408 where: short stacking energy: -108.822 Base-Backbone interact. energy: -0.001 local terms energy: -103.629193 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -21.363 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -294.495892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.495892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.513586 (E_RNA) where: Base-Base interactions energy: -180.587 where: short stacking energy: -101.703 Base-Backbone interact. energy: -1.065 local terms energy: -112.861231 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -27.478 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: 227 Temperature: 1.000000 Total energy: -266.731073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.731073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.921239 (E_RNA) where: Base-Base interactions energy: -163.051 where: short stacking energy: -104.236 Base-Backbone interact. energy: -0.024 local terms energy: -103.846460 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -24.099 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -252.552102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.552102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.562503 (E_RNA) where: Base-Base interactions energy: -153.622 where: short stacking energy: -94.605 Base-Backbone interact. energy: -0.102 local terms energy: -98.838483 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -252.951902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.951902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.549156 (E_RNA) where: Base-Base interactions energy: -173.549 where: short stacking energy: -87.008 Base-Backbone interact. energy: -1.481 local terms energy: -78.518407 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -20.825 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -224.763574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.763574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.836714 (E_RNA) where: Base-Base interactions energy: -135.977 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.099 local terms energy: -88.761487 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -227.858090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.858090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.299452 (E_RNA) where: Base-Base interactions energy: -143.601 where: short stacking energy: -77.378 Base-Backbone interact. energy: -0.153 local terms energy: -84.545416 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -12.293 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: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -210.589012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.589012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.682265 (E_RNA) where: Base-Base interactions energy: -131.304 where: short stacking energy: -73.464 Base-Backbone interact. energy: -0.142 local terms energy: -79.236513 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -190.039293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.039293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.546859 (E_RNA) where: Base-Base interactions energy: -116.654 where: short stacking energy: -60.684 Base-Backbone interact. energy: -0.411 local terms energy: -75.481885 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -14.065 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -207.920389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.920389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.033569 (E_RNA) where: Base-Base interactions energy: -134.616 where: short stacking energy: -75.229 Base-Backbone interact. energy: 1.539 local terms energy: -74.956090 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -12.573 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: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -299.701348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.701348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.881223 (E_RNA) where: Base-Base interactions energy: -190.290 where: short stacking energy: -119.593 Base-Backbone interact. energy: -0.003 local terms energy: -109.588292 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -32.012 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -255.315124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.315124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.620654 (E_RNA) where: Base-Base interactions energy: -155.425 where: short stacking energy: -92.887 Base-Backbone interact. energy: -1.262 local terms energy: -98.933596 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -261.893244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.893244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.022382 (E_RNA) where: Base-Base interactions energy: -156.173 where: short stacking energy: -91.021 Base-Backbone interact. energy: -1.026 local terms energy: -104.823002 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -26.737 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -256.315461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.315461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.549819 (E_RNA) where: Base-Base interactions energy: -155.348 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.819 local terms energy: -100.382351 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -20.726 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: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -237.565260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.565260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.618414 (E_RNA) where: Base-Base interactions energy: -152.811 where: short stacking energy: -77.954 Base-Backbone interact. energy: -0.270 local terms energy: -84.537612 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -12.835 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -232.056352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.056352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.293902 (E_RNA) where: Base-Base interactions energy: -139.850 where: short stacking energy: -77.380 Base-Backbone interact. energy: -0.343 local terms energy: -92.100165 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -16.521 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: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -210.127847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.127847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.668965 (E_RNA) where: Base-Base interactions energy: -125.415 where: short stacking energy: -70.391 Base-Backbone interact. energy: -0.085 local terms energy: -85.169282 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -11.709 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: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -214.874377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.874377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.974220 (E_RNA) where: Base-Base interactions energy: -127.354 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.659 local terms energy: -86.960550 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -14.883 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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -193.910063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.910063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.152829 (E_RNA) where: Base-Base interactions energy: -115.872 where: short stacking energy: -59.073 Base-Backbone interact. energy: -0.483 local terms energy: -77.797382 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -10.744 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -166.338661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.338661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.872603 (E_RNA) where: Base-Base interactions energy: -95.363 where: short stacking energy: -61.311 Base-Backbone interact. energy: 0.787 local terms energy: -77.296825 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -10.557 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. 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: -301.045684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.045684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.045684 (E_RNA) where: Base-Base interactions energy: -193.441 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.008 local terms energy: -107.596366 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -29.104 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -290.903684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.903684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.943607 (E_RNA) where: Base-Base interactions energy: -190.401 where: short stacking energy: -102.542 Base-Backbone interact. energy: -0.054 local terms energy: -100.488431 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -261.908882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.908882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.040902 (E_RNA) where: Base-Base interactions energy: -164.713 where: short stacking energy: -103.658 Base-Backbone interact. energy: -0.604 local terms energy: -96.723156 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -26.993 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: 229 Temperature: 1.050000 Total energy: -259.824419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.824419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.286812 (E_RNA) where: Base-Base interactions energy: -155.854 where: short stacking energy: -91.408 Base-Backbone interact. energy: -0.198 local terms energy: -104.234460 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -24.154 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -241.420253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.420253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.847174 (E_RNA) where: Base-Base interactions energy: -155.593 where: short stacking energy: -86.968 Base-Backbone interact. energy: 0.446 local terms energy: -86.700730 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -19.734 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: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -244.349982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.349982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.403906 (E_RNA) where: Base-Base interactions energy: -154.854 where: short stacking energy: -90.448 Base-Backbone interact. energy: -0.566 local terms energy: -88.984042 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -22.120 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: 229 Temperature: 1.200000 Total energy: -227.034291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.034291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.118461 (E_RNA) where: Base-Base interactions energy: -151.045 where: short stacking energy: -79.615 Base-Backbone interact. energy: -0.502 local terms energy: -75.571596 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -15.700 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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -215.670357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.670357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.844526 (E_RNA) where: Base-Base interactions energy: -135.813 where: short stacking energy: -71.583 Base-Backbone interact. energy: 0.108 local terms energy: -80.139844 where: bonds (distance) C4'-P energy: -11.128 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -16.885 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: 229 Temperature: 1.300000 Total energy: -201.395078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.395078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.133563 (E_RNA) where: Base-Base interactions energy: -130.702 where: short stacking energy: -72.736 Base-Backbone interact. energy: -0.096 local terms energy: -71.335149 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -192.914956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.914956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.445111 (E_RNA) where: Base-Base interactions energy: -122.855 where: short stacking energy: -70.339 Base-Backbone interact. energy: -0.827 local terms energy: -69.763170 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -16.252 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -300.457351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.457351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.489326 (E_RNA) where: Base-Base interactions energy: -191.695 where: short stacking energy: -99.074 Base-Backbone interact. energy: -1.165 local terms energy: -107.628693 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -285.180375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.180375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.285507 (E_RNA) where: Base-Base interactions energy: -181.637 where: short stacking energy: -99.845 Base-Backbone interact. energy: -0.296 local terms energy: -103.352477 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -26.005 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: 230 Temperature: 1.000000 Total energy: -265.464051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.464051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.464051 (E_RNA) where: Base-Base interactions energy: -159.132 where: short stacking energy: -96.638 Base-Backbone interact. energy: -0.102 local terms energy: -106.229416 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -241.164113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.164113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.445913 (E_RNA) where: Base-Base interactions energy: -154.352 where: short stacking energy: -80.430 Base-Backbone interact. energy: 1.174 local terms energy: -88.268132 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -13.918 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: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -256.586585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.586585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.812092 (E_RNA) where: Base-Base interactions energy: -161.988 where: short stacking energy: -90.613 Base-Backbone interact. energy: -0.151 local terms energy: -94.673220 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -20.756 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -235.887209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.887209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.104676 (E_RNA) where: Base-Base interactions energy: -146.212 where: short stacking energy: -79.665 Base-Backbone interact. energy: -1.070 local terms energy: -88.822060 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -19.150 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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -212.950355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.950355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.354024 (E_RNA) where: Base-Base interactions energy: -129.971 where: short stacking energy: -70.406 Base-Backbone interact. energy: -0.004 local terms energy: -84.379744 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -201.368602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.368602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.535637 (E_RNA) where: Base-Base interactions energy: -133.772 where: short stacking energy: -72.445 Base-Backbone interact. energy: 0.851 local terms energy: -68.614569 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -8.730 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: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -191.722138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.722138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.501327 (E_RNA) where: Base-Base interactions energy: -118.798 where: short stacking energy: -70.424 Base-Backbone interact. energy: -0.229 local terms energy: -73.474337 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -13.142 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -205.099085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.099085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.107315 (E_RNA) where: Base-Base interactions energy: -121.453 where: short stacking energy: -62.389 Base-Backbone interact. energy: -1.534 local terms energy: -82.120060 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -16.922 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: 231 Temperature: 0.900000 Total energy: -304.847374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.847374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.885399 (E_RNA) where: Base-Base interactions energy: -202.568 where: short stacking energy: -111.911 Base-Backbone interact. energy: -0.926 local terms energy: -101.390751 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -276.386182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.386182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.460844 (E_RNA) where: Base-Base interactions energy: -165.338 where: short stacking energy: -102.318 Base-Backbone interact. energy: -1.113 local terms energy: -110.009812 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -260.311166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.311166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.440432 (E_RNA) where: Base-Base interactions energy: -154.316 where: short stacking energy: -103.382 Base-Backbone interact. energy: -0.376 local terms energy: -105.748464 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -29.513 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -262.549807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.549807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.549807 (E_RNA) where: Base-Base interactions energy: -168.000 where: short stacking energy: -93.198 Base-Backbone interact. energy: 2.316 local terms energy: -96.866558 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -251.070934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.070934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.329844 (E_RNA) where: Base-Base interactions energy: -162.446 where: short stacking energy: -90.267 Base-Backbone interact. energy: 0.502 local terms energy: -89.385504 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -233.149648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.149648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.832779 (E_RNA) where: Base-Base interactions energy: -153.023 where: short stacking energy: -90.321 Base-Backbone interact. energy: -0.122 local terms energy: -80.687770 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -24.408 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: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -210.365490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.365490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.780286 (E_RNA) where: Base-Base interactions energy: -131.954 where: short stacking energy: -76.437 Base-Backbone interact. energy: -0.121 local terms energy: -78.705132 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -16.283 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: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -212.928852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.928852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.063311 (E_RNA) where: Base-Base interactions energy: -149.133 where: short stacking energy: -71.030 Base-Backbone interact. energy: 0.146 local terms energy: -64.076708 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -5.883 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: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -159.161221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.161221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.391449 (E_RNA) where: Base-Base interactions energy: -101.435 where: short stacking energy: -60.591 Base-Backbone interact. energy: -0.737 local terms energy: -60.219079 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -205.795733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.795733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.795733 (E_RNA) where: Base-Base interactions energy: -123.422 where: short stacking energy: -69.859 Base-Backbone interact. energy: -0.009 local terms energy: -82.364976 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -299.345185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.345185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.371301 (E_RNA) where: Base-Base interactions energy: -200.584 where: short stacking energy: -102.449 Base-Backbone interact. energy: -0.724 local terms energy: -98.063005 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -283.794054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.794054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.838313 (E_RNA) where: Base-Base interactions energy: -175.570 where: short stacking energy: -110.531 Base-Backbone interact. energy: -0.163 local terms energy: -108.105801 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -270.487268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.487268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.539214 (E_RNA) where: Base-Base interactions energy: -168.641 where: short stacking energy: -86.750 Base-Backbone interact. energy: -1.156 local terms energy: -100.742259 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -253.015990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.015990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.131135 (E_RNA) where: Base-Base interactions energy: -163.851 where: short stacking energy: -94.714 Base-Backbone interact. energy: -0.743 local terms energy: -88.537120 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -20.534 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: 232 Temperature: 1.100000 Total energy: -251.276806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.276806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.490776 (E_RNA) where: Base-Base interactions energy: -157.219 where: short stacking energy: -86.911 Base-Backbone interact. energy: 0.364 local terms energy: -94.635761 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -21.201 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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -222.573045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.573045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.651734 (E_RNA) where: Base-Base interactions energy: -143.742 where: short stacking energy: -72.931 Base-Backbone interact. energy: -0.183 local terms energy: -78.726289 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -17.921 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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -237.774425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.774425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.816788 (E_RNA) where: Base-Base interactions energy: -153.132 where: short stacking energy: -76.546 Base-Backbone interact. energy: -0.442 local terms energy: -84.242562 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -12.259 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -197.929297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.929297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.040533 (E_RNA) where: Base-Base interactions energy: -123.002 where: short stacking energy: -62.152 Base-Backbone interact. energy: -0.516 local terms energy: -74.522379 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -13.566 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: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -213.390155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.390155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.645173 (E_RNA) where: Base-Base interactions energy: -136.340 where: short stacking energy: -72.197 Base-Backbone interact. energy: -0.247 local terms energy: -77.058424 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -14.411 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: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -171.496902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.496902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.503612 (E_RNA) where: Base-Base interactions energy: -110.892 where: short stacking energy: -50.922 Base-Backbone interact. energy: -0.567 local terms energy: -60.044580 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -2.749 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: 233 Temperature: 0.900000 Total energy: -296.648914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.648914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.660179 (E_RNA) where: Base-Base interactions energy: -188.891 where: short stacking energy: -110.113 Base-Backbone interact. energy: -0.283 local terms energy: -107.485783 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -283.065572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.065572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.155688 (E_RNA) where: Base-Base interactions energy: -192.086 where: short stacking energy: -104.365 Base-Backbone interact. energy: -0.106 local terms energy: -90.963929 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -22.879 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -283.346430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.346430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.415077 (E_RNA) where: Base-Base interactions energy: -168.259 where: short stacking energy: -98.430 Base-Backbone interact. energy: -1.314 local terms energy: -113.842025 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -28.251 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: 233 Temperature: 1.050000 Total energy: -261.323718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.323718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.474828 (E_RNA) where: Base-Base interactions energy: -164.161 where: short stacking energy: -98.625 Base-Backbone interact. energy: -0.249 local terms energy: -97.064242 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -26.714 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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -241.179191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.179191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.625166 (E_RNA) where: Base-Base interactions energy: -152.584 where: short stacking energy: -91.406 Base-Backbone interact. energy: -1.134 local terms energy: -87.907499 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -17.386 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: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -239.611212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.611212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.615417 (E_RNA) where: Base-Base interactions energy: -157.219 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.322 local terms energy: -82.074743 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -222.581569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.581569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.049429 (E_RNA) where: Base-Base interactions energy: -141.995 where: short stacking energy: -85.445 Base-Backbone interact. energy: -0.221 local terms energy: -80.833849 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -18.171 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: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -213.406376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.406376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.618732 (E_RNA) where: Base-Base interactions energy: -139.170 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.431 local terms energy: -74.017349 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -10.802 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -14.500 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: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -216.438452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.438452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.573348 (E_RNA) where: Base-Base interactions energy: -125.522 where: short stacking energy: -71.184 Base-Backbone interact. energy: -0.013 local terms energy: -91.037822 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -169.526942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.526942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.047724 (E_RNA) where: Base-Base interactions energy: -101.060 where: short stacking energy: -50.813 Base-Backbone interact. energy: -0.157 local terms energy: -68.830306 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -3.819 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -310.465656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.465656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.465656 (E_RNA) where: Base-Base interactions energy: -197.796 where: short stacking energy: -109.492 Base-Backbone interact. energy: 0.157 local terms energy: -112.826731 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -279.337524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.337524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.602696 (E_RNA) where: Base-Base interactions energy: -169.401 where: short stacking energy: -112.119 Base-Backbone interact. energy: -1.682 local terms energy: -108.519747 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -31.370 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -259.219967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.219967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.294707 (E_RNA) where: Base-Base interactions energy: -164.030 where: short stacking energy: -96.229 Base-Backbone interact. energy: -0.738 local terms energy: -94.526288 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -24.613 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: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -271.512866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.512866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.535227 (E_RNA) where: Base-Base interactions energy: -176.006 where: short stacking energy: -108.045 Base-Backbone interact. energy: -0.061 local terms energy: -95.468484 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -24.822 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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -243.938687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.938687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.092471 (E_RNA) where: Base-Base interactions energy: -150.642 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.206 local terms energy: -93.244332 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -229.105675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.105675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.101765 (E_RNA) where: Base-Base interactions energy: -133.737 where: short stacking energy: -79.237 Base-Backbone interact. energy: -1.251 local terms energy: -95.113832 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -201.623202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.623202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.758926 (E_RNA) where: Base-Base interactions energy: -129.434 where: short stacking energy: -65.569 Base-Backbone interact. energy: -0.501 local terms energy: -71.824307 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -211.056546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.056546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.312671 (E_RNA) where: Base-Base interactions energy: -125.645 where: short stacking energy: -70.266 Base-Backbone interact. energy: -0.326 local terms energy: -85.341783 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -18.920 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -221.614858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.614858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.125386 (E_RNA) where: Base-Base interactions energy: -136.790 where: short stacking energy: -72.696 Base-Backbone interact. energy: 1.806 local terms energy: -87.140800 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -180.567991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.567991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.847036 (E_RNA) where: Base-Base interactions energy: -111.852 where: short stacking energy: -72.036 Base-Backbone interact. energy: -0.123 local terms energy: -69.871595 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -301.494647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.494647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.569396 (E_RNA) where: Base-Base interactions energy: -202.143 where: short stacking energy: -105.625 Base-Backbone interact. energy: -0.171 local terms energy: -99.255181 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -23.093 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: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -276.356369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.356369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.672363 (E_RNA) where: Base-Base interactions energy: -168.047 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.307 local terms energy: -108.318300 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -27.479 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -264.952804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.952804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.957469 (E_RNA) where: Base-Base interactions energy: -171.137 where: short stacking energy: -105.113 Base-Backbone interact. energy: 0.289 local terms energy: -94.109556 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -254.813515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.813515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.872640 (E_RNA) where: Base-Base interactions energy: -163.814 where: short stacking energy: -90.053 Base-Backbone interact. energy: -0.277 local terms energy: -90.781211 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -237.409200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.409200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.209784 (E_RNA) where: Base-Base interactions energy: -139.362 where: short stacking energy: -81.741 Base-Backbone interact. energy: -2.056 local terms energy: -96.791676 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -249.400988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.400988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.692246 (E_RNA) where: Base-Base interactions energy: -147.343 where: short stacking energy: -86.512 Base-Backbone interact. energy: -0.022 local terms energy: -102.327292 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -25.642 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: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -209.327258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.327258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.364141 (E_RNA) where: Base-Base interactions energy: -135.461 where: short stacking energy: -61.797 Base-Backbone interact. energy: -0.775 local terms energy: -73.128899 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -8.322 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: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -224.036048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.036048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.076264 (E_RNA) where: Base-Base interactions energy: -136.917 where: short stacking energy: -79.780 Base-Backbone interact. energy: -0.020 local terms energy: -87.139680 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -19.443 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: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -234.279013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.279013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.642030 (E_RNA) where: Base-Base interactions energy: -155.773 where: short stacking energy: -83.009 Base-Backbone interact. energy: -0.457 local terms energy: -78.411805 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -17.713 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: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -180.255029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.255029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.539146 (E_RNA) where: Base-Base interactions energy: -98.610 where: short stacking energy: -61.242 Base-Backbone interact. energy: -0.559 local terms energy: -82.369706 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -310.025405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.025405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.038815 (E_RNA) where: Base-Base interactions energy: -212.014 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.486 local terms energy: -97.538177 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -286.140736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.140736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.223731 (E_RNA) where: Base-Base interactions energy: -188.109 where: short stacking energy: -108.071 Base-Backbone interact. energy: -0.497 local terms energy: -97.617776 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -23.867 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: 236 Temperature: 1.000000 Total energy: -267.626864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.626864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.475211 (E_RNA) where: Base-Base interactions energy: -166.297 where: short stacking energy: -103.391 Base-Backbone interact. energy: -0.285 local terms energy: -101.893378 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -249.746316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.746316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.746316 (E_RNA) where: Base-Base interactions energy: -152.376 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.870 local terms energy: -96.500435 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -229.856064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.856064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.942123 (E_RNA) where: Base-Base interactions energy: -155.406 where: short stacking energy: -75.261 Base-Backbone interact. energy: 0.967 local terms energy: -75.503225 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -229.520997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.520997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.876712 (E_RNA) where: Base-Base interactions energy: -144.318 where: short stacking energy: -91.765 Base-Backbone interact. energy: -0.060 local terms energy: -85.498489 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -20.064 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: 236 Temperature: 1.200000 Total energy: -226.041768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.041768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.105969 (E_RNA) where: Base-Base interactions energy: -142.750 where: short stacking energy: -79.918 Base-Backbone interact. energy: -0.009 local terms energy: -83.347171 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -211.276474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.276474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.377387 (E_RNA) where: Base-Base interactions energy: -123.341 where: short stacking energy: -67.445 Base-Backbone interact. energy: -0.508 local terms energy: -88.528517 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 1.101 (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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -216.584944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.584944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.656947 (E_RNA) where: Base-Base interactions energy: -122.610 where: short stacking energy: -68.545 Base-Backbone interact. energy: -0.409 local terms energy: -93.637777 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -14.304 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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -201.761299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.761299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.786404 (E_RNA) where: Base-Base interactions energy: -128.981 where: short stacking energy: -68.030 Base-Backbone interact. energy: -1.258 local terms energy: -71.547737 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -13.339 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: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -319.102341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.102341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.127178 (E_RNA) where: Base-Base interactions energy: -209.932 where: short stacking energy: -108.352 Base-Backbone interact. energy: -0.705 local terms energy: -108.490067 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -287.639622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.639622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.639622 (E_RNA) where: Base-Base interactions energy: -178.626 where: short stacking energy: -94.366 Base-Backbone interact. energy: -0.667 local terms energy: -108.346707 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -262.779349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.779349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.818587 (E_RNA) where: Base-Base interactions energy: -157.827 where: short stacking energy: -88.919 Base-Backbone interact. energy: -0.045 local terms energy: -104.946504 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -23.229 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: 237 Temperature: 1.050000 Total energy: -259.788059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.788059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.804270 (E_RNA) where: Base-Base interactions energy: -161.463 where: short stacking energy: -94.571 Base-Backbone interact. energy: -0.205 local terms energy: -98.136922 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -248.104531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.104531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.108814 (E_RNA) where: Base-Base interactions energy: -158.899 where: short stacking energy: -96.542 Base-Backbone interact. energy: -0.447 local terms energy: -88.763186 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -235.808730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.808730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.947355 (E_RNA) where: Base-Base interactions energy: -153.581 where: short stacking energy: -79.856 Base-Backbone interact. energy: -0.745 local terms energy: -81.620872 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -19.301 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: 237 Temperature: 1.200000 Total energy: -226.817228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.817228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.090672 (E_RNA) where: Base-Base interactions energy: -139.775 where: short stacking energy: -74.801 Base-Backbone interact. energy: -0.117 local terms energy: -87.198610 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -18.991 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: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -228.382284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.382284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.481501 (E_RNA) where: Base-Base interactions energy: -137.598 where: short stacking energy: -81.747 Base-Backbone interact. energy: 0.216 local terms energy: -91.099799 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -23.784 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: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -213.588128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.588128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.643420 (E_RNA) where: Base-Base interactions energy: -141.979 where: short stacking energy: -76.478 Base-Backbone interact. energy: -0.244 local terms energy: -71.420676 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -197.704665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.704665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.874495 (E_RNA) where: Base-Base interactions energy: -108.569 where: short stacking energy: -55.960 Base-Backbone interact. energy: -0.350 local terms energy: -88.955583 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -15.718 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: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -327.055194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.055194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.171186 (E_RNA) where: Base-Base interactions energy: -212.697 where: short stacking energy: -112.901 Base-Backbone interact. energy: -0.533 local terms energy: -113.941196 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -28.429 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: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -282.902514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.902514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.014627 (E_RNA) where: Base-Base interactions energy: -175.416 where: short stacking energy: -102.245 Base-Backbone interact. energy: -1.332 local terms energy: -106.267532 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -262.398477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.398477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.795350 (E_RNA) where: Base-Base interactions energy: -159.637 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.011 local terms energy: -103.147534 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -30.138 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -244.948337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.948337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.511542 (E_RNA) where: Base-Base interactions energy: -149.658 where: short stacking energy: -84.655 Base-Backbone interact. energy: -0.163 local terms energy: -95.690806 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -237.371247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.371247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.468566 (E_RNA) where: Base-Base interactions energy: -151.421 where: short stacking energy: -80.535 Base-Backbone interact. energy: -0.209 local terms energy: -85.839270 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -19.648 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: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -243.254795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.254795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.256159 (E_RNA) where: Base-Base interactions energy: -152.313 where: short stacking energy: -93.875 Base-Backbone interact. energy: -0.179 local terms energy: -90.764693 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -225.215997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.215997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.606210 (E_RNA) where: Base-Base interactions energy: -137.596 where: short stacking energy: -83.681 Base-Backbone interact. energy: -1.004 local terms energy: -87.005792 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -16.101 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: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -219.494934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.494934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.516855 (E_RNA) where: Base-Base interactions energy: -137.147 where: short stacking energy: -76.912 Base-Backbone interact. energy: -0.117 local terms energy: -82.253513 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -12.324 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: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -204.329123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.329123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.459144 (E_RNA) where: Base-Base interactions energy: -121.209 where: short stacking energy: -64.851 Base-Backbone interact. energy: -0.598 local terms energy: -82.652014 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -16.537 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -214.198562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.198562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.415589 (E_RNA) where: Base-Base interactions energy: -130.785 where: short stacking energy: -77.521 Base-Backbone interact. energy: -0.327 local terms energy: -83.303820 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -12.035 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: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -330.719915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.719915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.719915 (E_RNA) where: Base-Base interactions energy: -217.337 where: short stacking energy: -113.983 Base-Backbone interact. energy: -2.120 local terms energy: -111.263233 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -273.139074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.139074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.161325 (E_RNA) where: Base-Base interactions energy: -166.958 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.963 local terms energy: -105.239961 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -25.769 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: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -272.924973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.924973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.019181 (E_RNA) where: Base-Base interactions energy: -171.015 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.384 local terms energy: -101.619975 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -23.605 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: 239 Temperature: 1.050000 Total energy: -270.637884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.637884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.683876 (E_RNA) where: Base-Base interactions energy: -170.755 where: short stacking energy: -102.873 Base-Backbone interact. energy: -0.588 local terms energy: -99.340425 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -244.985185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.985185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.051107 (E_RNA) where: Base-Base interactions energy: -153.886 where: short stacking energy: -86.077 Base-Backbone interact. energy: -0.287 local terms energy: -90.877896 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -240.500309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.500309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.147087 (E_RNA) where: Base-Base interactions energy: -150.743 where: short stacking energy: -80.044 Base-Backbone interact. energy: -0.102 local terms energy: -90.301971 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -14.399 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -241.255495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.255495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.258844 (E_RNA) where: Base-Base interactions energy: -149.833 where: short stacking energy: -74.641 Base-Backbone interact. energy: -0.143 local terms energy: -91.282798 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -17.700 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: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -219.805422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.805422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.826252 (E_RNA) where: Base-Base interactions energy: -138.867 where: short stacking energy: -78.738 Base-Backbone interact. energy: -0.898 local terms energy: -80.061098 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -13.715 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: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -237.779643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.779643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.821628 (E_RNA) where: Base-Base interactions energy: -144.831 where: short stacking energy: -78.285 Base-Backbone interact. energy: -0.968 local terms energy: -92.022039 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -20.999 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: 239 Temperature: 1.350000 Total energy: -205.842027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.842027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.136033 (E_RNA) where: Base-Base interactions energy: -123.524 where: short stacking energy: -62.434 Base-Backbone interact. energy: -0.536 local terms energy: -82.076517 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -13.683 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: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -326.600368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.600368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.669288 (E_RNA) where: Base-Base interactions energy: -214.247 where: short stacking energy: -111.064 Base-Backbone interact. energy: -1.053 local terms energy: -111.370018 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -267.191216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.191216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.248657 (E_RNA) where: Base-Base interactions energy: -161.782 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.290 local terms energy: -105.176731 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -266.965388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.965388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.181537 (E_RNA) where: Base-Base interactions energy: -165.430 where: short stacking energy: -104.046 Base-Backbone interact. energy: -0.025 local terms energy: -101.727245 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -255.077130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.077130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.150560 (E_RNA) where: Base-Base interactions energy: -159.357 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.254 local terms energy: -95.538900 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -18.136 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -233.706559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.706559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.136615 (E_RNA) where: Base-Base interactions energy: -138.554 where: short stacking energy: -74.561 Base-Backbone interact. energy: -0.515 local terms energy: -95.067810 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -17.578 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: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -224.116388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.116388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.444993 (E_RNA) where: Base-Base interactions energy: -136.058 where: short stacking energy: -73.349 Base-Backbone interact. energy: -0.630 local terms energy: -87.757422 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -15.003 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: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -222.511809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.511809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.538588 (E_RNA) where: Base-Base interactions energy: -137.506 where: short stacking energy: -80.254 Base-Backbone interact. energy: -1.355 local terms energy: -83.677398 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -12.906 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: 240 Temperature: 1.250000 Total energy: -218.902182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.902182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.154022 (E_RNA) where: Base-Base interactions energy: -135.816 where: short stacking energy: -79.267 Base-Backbone interact. energy: -0.629 local terms energy: -82.709560 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -16.000 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: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -215.560207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.560207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.820859 (E_RNA) where: Base-Base interactions energy: -134.910 where: short stacking energy: -78.344 Base-Backbone interact. energy: -0.063 local terms energy: -80.847458 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -19.243 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: 240 Temperature: 1.350000 Total energy: -207.579463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.579463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.743503 (E_RNA) where: Base-Base interactions energy: -128.645 where: short stacking energy: -79.369 Base-Backbone interact. energy: -0.188 local terms energy: -79.910294 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -19.345 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: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -325.548741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.548741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.611887 (E_RNA) where: Base-Base interactions energy: -214.921 where: short stacking energy: -111.169 Base-Backbone interact. energy: -0.101 local terms energy: -110.590129 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -29.754 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: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -266.538483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.538483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.538483 (E_RNA) where: Base-Base interactions energy: -160.907 where: short stacking energy: -89.877 Base-Backbone interact. energy: -0.043 local terms energy: -105.588065 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -283.076532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.076532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.176514 (E_RNA) where: Base-Base interactions energy: -181.486 where: short stacking energy: -114.672 Base-Backbone interact. energy: -0.224 local terms energy: -101.466400 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -257.628231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.628231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.734851 (E_RNA) where: Base-Base interactions energy: -158.052 where: short stacking energy: -87.889 Base-Backbone interact. energy: -1.468 local terms energy: -98.214798 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -17.483 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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -253.774310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.774310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.531571 (E_RNA) where: Base-Base interactions energy: -157.657 where: short stacking energy: -88.291 Base-Backbone interact. energy: -0.266 local terms energy: -96.608909 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -24.742 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -247.368745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.368745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.532896 (E_RNA) where: Base-Base interactions energy: -155.184 where: short stacking energy: -83.580 Base-Backbone interact. energy: -0.709 local terms energy: -91.639570 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -25.446 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: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -218.934467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.934467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.107308 (E_RNA) where: Base-Base interactions energy: -134.438 where: short stacking energy: -74.096 Base-Backbone interact. energy: -0.206 local terms energy: -84.463418 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -210.597662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.597662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.075074 (E_RNA) where: Base-Base interactions energy: -130.999 where: short stacking energy: -69.662 Base-Backbone interact. energy: -0.250 local terms energy: -79.825724 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -14.742 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: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -184.262290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.262290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.066775 (E_RNA) where: Base-Base interactions energy: -112.734 where: short stacking energy: -60.333 Base-Backbone interact. energy: -0.461 local terms energy: -74.871622 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -207.329493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.329493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.792582 (E_RNA) where: Base-Base interactions energy: -135.866 where: short stacking energy: -75.412 Base-Backbone interact. energy: -0.486 local terms energy: -71.440191 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -13.781 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: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -327.975682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.975682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.004789 (E_RNA) where: Base-Base interactions energy: -216.013 where: short stacking energy: -113.461 Base-Backbone interact. energy: -1.465 local terms energy: -110.527404 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -271.380768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.380768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.389184 (E_RNA) where: Base-Base interactions energy: -170.618 where: short stacking energy: -101.746 Base-Backbone interact. energy: -1.510 local terms energy: -99.261087 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -283.351484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.351484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.494866 (E_RNA) where: Base-Base interactions energy: -172.789 where: short stacking energy: -109.150 Base-Backbone interact. energy: -1.168 local terms energy: -109.538205 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -29.158 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: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -267.168867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.168867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.610572 (E_RNA) where: Base-Base interactions energy: -162.963 where: short stacking energy: -94.419 Base-Backbone interact. energy: -0.093 local terms energy: -105.554038 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -243.750743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.750743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.036309 (E_RNA) where: Base-Base interactions energy: -154.169 where: short stacking energy: -96.461 Base-Backbone interact. energy: -0.168 local terms energy: -89.699752 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -14.886 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: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -237.959355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.959355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.163674 (E_RNA) where: Base-Base interactions energy: -143.697 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.554 local terms energy: -93.912548 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -222.756505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.756505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.817804 (E_RNA) where: Base-Base interactions energy: -145.260 where: short stacking energy: -77.651 Base-Backbone interact. energy: 0.539 local terms energy: -78.096192 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -17.550 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: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -215.532252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.532252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.674146 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -82.197 Base-Backbone interact. energy: -0.239 local terms energy: -68.670014 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -17.097 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: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -209.629191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.629191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.773889 (E_RNA) where: Base-Base interactions energy: -133.609 where: short stacking energy: -69.798 Base-Backbone interact. energy: -0.173 local terms energy: -75.992095 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -194.890696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.890696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.929372 (E_RNA) where: Base-Base interactions energy: -115.542 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.087 local terms energy: -80.300209 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -317.381313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.381313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.385033 (E_RNA) where: Base-Base interactions energy: -205.860 where: short stacking energy: -110.995 Base-Backbone interact. energy: -1.045 local terms energy: -110.480282 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -275.424919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.424919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.874197 (E_RNA) where: Base-Base interactions energy: -168.116 where: short stacking energy: -99.080 Base-Backbone interact. energy: -0.802 local terms energy: -106.956484 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -28.309 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: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -266.921081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.921081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.003288 (E_RNA) where: Base-Base interactions energy: -163.176 where: short stacking energy: -96.049 Base-Backbone interact. energy: 0.384 local terms energy: -104.211765 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -25.902 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -258.093174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.093174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.359501 (E_RNA) where: Base-Base interactions energy: -160.825 where: short stacking energy: -95.069 Base-Backbone interact. energy: 0.116 local terms energy: -97.650965 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -27.437 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: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -243.840184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.840184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.888252 (E_RNA) where: Base-Base interactions energy: -149.809 where: short stacking energy: -82.069 Base-Backbone interact. energy: -0.135 local terms energy: -93.944211 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -235.367709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.367709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.396704 (E_RNA) where: Base-Base interactions energy: -147.355 where: short stacking energy: -88.685 Base-Backbone interact. energy: -0.240 local terms energy: -87.801058 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -15.292 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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -234.456318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.456318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.557008 (E_RNA) where: Base-Base interactions energy: -146.847 where: short stacking energy: -81.685 Base-Backbone interact. energy: -0.086 local terms energy: -87.623461 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -218.155644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.155644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.352679 (E_RNA) where: Base-Base interactions energy: -138.833 where: short stacking energy: -80.147 Base-Backbone interact. energy: -0.234 local terms energy: -79.285597 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -211.897774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.897774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.653292 (E_RNA) where: Base-Base interactions energy: -138.210 where: short stacking energy: -74.859 Base-Backbone interact. energy: -0.639 local terms energy: -73.804174 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -175.649745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.649745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.420631 (E_RNA) where: Base-Base interactions energy: -112.832 where: short stacking energy: -53.710 Base-Backbone interact. energy: 0.387 local terms energy: -63.975375 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -7.947 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: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -319.027303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.027303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.124748 (E_RNA) where: Base-Base interactions energy: -214.291 where: short stacking energy: -116.967 Base-Backbone interact. energy: -0.696 local terms energy: -104.137314 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -29.403 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: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -276.639591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.639591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.982401 (E_RNA) where: Base-Base interactions energy: -168.159 where: short stacking energy: -104.200 Base-Backbone interact. energy: -0.781 local terms energy: -108.042280 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -29.570 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: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -262.818460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.818460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.818460 (E_RNA) where: Base-Base interactions energy: -169.070 where: short stacking energy: -92.226 Base-Backbone interact. energy: -0.052 local terms energy: -93.696883 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -19.076 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: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -258.641434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.641434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.669527 (E_RNA) where: Base-Base interactions energy: -162.232 where: short stacking energy: -83.467 Base-Backbone interact. energy: -0.256 local terms energy: -96.181952 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -16.453 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: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -235.897448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.897448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.115302 (E_RNA) where: Base-Base interactions energy: -141.989 where: short stacking energy: -82.981 Base-Backbone interact. energy: -0.321 local terms energy: -93.805664 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -249.566227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.566227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.583608 (E_RNA) where: Base-Base interactions energy: -154.546 where: short stacking energy: -93.091 Base-Backbone interact. energy: -1.063 local terms energy: -93.974397 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -226.750029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.750029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.867036 (E_RNA) where: Base-Base interactions energy: -129.756 where: short stacking energy: -78.942 Base-Backbone interact. energy: -0.347 local terms energy: -97.764038 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 1.117 (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: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -229.434085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.434085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.583301 (E_RNA) where: Base-Base interactions energy: -144.721 where: short stacking energy: -72.561 Base-Backbone interact. energy: -0.081 local terms energy: -84.781874 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -13.783 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: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -165.815353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.815353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.657602 (E_RNA) where: Base-Base interactions energy: -91.767 where: short stacking energy: -52.516 Base-Backbone interact. energy: -0.551 local terms energy: -77.339646 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -195.906889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.906889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.946758 (E_RNA) where: Base-Base interactions energy: -121.673 where: short stacking energy: -60.186 Base-Backbone interact. energy: -0.118 local terms energy: -74.155402 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -11.950 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: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -316.413069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.413069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.524195 (E_RNA) where: Base-Base interactions energy: -203.233 where: short stacking energy: -114.038 Base-Backbone interact. energy: -0.597 local terms energy: -112.694008 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -276.516566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.516566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.516566 (E_RNA) where: Base-Base interactions energy: -183.139 where: short stacking energy: -112.803 Base-Backbone interact. energy: -0.282 local terms energy: -93.095351 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -272.813764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.813764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.018946 (E_RNA) where: Base-Base interactions energy: -170.126 where: short stacking energy: -101.733 Base-Backbone interact. energy: 1.212 local terms energy: -104.105018 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -26.158 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -267.614679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.614679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.695930 (E_RNA) where: Base-Base interactions energy: -162.092 where: short stacking energy: -98.330 Base-Backbone interact. energy: -0.014 local terms energy: -105.589678 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -236.873362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.873362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.134077 (E_RNA) where: Base-Base interactions energy: -153.981 where: short stacking energy: -92.025 Base-Backbone interact. energy: 0.991 local terms energy: -84.144306 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -19.436 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -241.803568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.803568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.803568 (E_RNA) where: Base-Base interactions energy: -154.880 where: short stacking energy: -96.669 Base-Backbone interact. energy: -0.937 local terms energy: -85.986122 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -229.642648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.642648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.746337 (E_RNA) where: Base-Base interactions energy: -144.105 where: short stacking energy: -87.188 Base-Backbone interact. energy: -0.050 local terms energy: -85.591410 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -18.443 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: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -222.278271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.278271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.331229 (E_RNA) where: Base-Base interactions energy: -134.793 where: short stacking energy: -73.278 Base-Backbone interact. energy: 1.446 local terms energy: -88.984255 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -218.284748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.284748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.824695 (E_RNA) where: Base-Base interactions energy: -132.978 where: short stacking energy: -78.216 Base-Backbone interact. energy: 2.413 local terms energy: -88.260175 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -17.595 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -200.318374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.318374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.394781 (E_RNA) where: Base-Base interactions energy: -127.495 where: short stacking energy: -70.550 Base-Backbone interact. energy: -0.342 local terms energy: -72.557413 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -296.427210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.427210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.650488 (E_RNA) where: Base-Base interactions energy: -180.082 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.320 local terms energy: -116.248620 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -33.001 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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -319.857422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.857422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.861100 (E_RNA) where: Base-Base interactions energy: -215.984 where: short stacking energy: -107.262 Base-Backbone interact. energy: -0.704 local terms energy: -103.173839 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -253.371971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.371971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.474618 (E_RNA) where: Base-Base interactions energy: -158.694 where: short stacking energy: -90.372 Base-Backbone interact. energy: -0.902 local terms energy: -93.878193 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -273.562280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.562280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.638997 (E_RNA) where: Base-Base interactions energy: -174.382 where: short stacking energy: -105.982 Base-Backbone interact. energy: -0.039 local terms energy: -99.218043 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -248.413662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.413662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.592205 (E_RNA) where: Base-Base interactions energy: -157.723 where: short stacking energy: -91.994 Base-Backbone interact. energy: -0.146 local terms energy: -90.723757 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -24.362 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: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -241.593182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.593182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.211041 (E_RNA) where: Base-Base interactions energy: -153.942 where: short stacking energy: -82.619 Base-Backbone interact. energy: -0.496 local terms energy: -87.772466 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -225.156556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.156556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.193145 (E_RNA) where: Base-Base interactions energy: -140.854 where: short stacking energy: -77.573 Base-Backbone interact. energy: 0.117 local terms energy: -84.456417 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -16.194 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: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -224.348855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.348855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.489699 (E_RNA) where: Base-Base interactions energy: -140.237 where: short stacking energy: -71.961 Base-Backbone interact. energy: -0.034 local terms energy: -84.218528 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -218.869097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.869097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.897370 (E_RNA) where: Base-Base interactions energy: -138.739 where: short stacking energy: -73.311 Base-Backbone interact. energy: -1.379 local terms energy: -78.779121 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -18.153 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: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -214.707619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.707619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.821803 (E_RNA) where: Base-Base interactions energy: -134.576 where: short stacking energy: -77.458 Base-Backbone interact. energy: 1.130 local terms energy: -81.376324 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -19.273 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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -291.437731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.437731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.477770 (E_RNA) where: Base-Base interactions energy: -184.258 where: short stacking energy: -110.218 Base-Backbone interact. energy: -0.494 local terms energy: -106.726649 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -26.193 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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -323.470199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.470199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.515916 (E_RNA) where: Base-Base interactions energy: -216.317 where: short stacking energy: -109.575 Base-Backbone interact. energy: 0.826 local terms energy: -108.024952 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -247.411166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.411166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.486240 (E_RNA) where: Base-Base interactions energy: -161.942 where: short stacking energy: -90.437 Base-Backbone interact. energy: 1.359 local terms energy: -86.903561 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -270.322263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.322263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.000543 (E_RNA) where: Base-Base interactions energy: -160.143 where: short stacking energy: -95.911 Base-Backbone interact. energy: -0.050 local terms energy: -110.808071 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -238.227795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.227795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.676831 (E_RNA) where: Base-Base interactions energy: -146.011 where: short stacking energy: -89.485 Base-Backbone interact. energy: -1.237 local terms energy: -91.428601 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -20.282 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: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -244.604677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.604677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.764773 (E_RNA) where: Base-Base interactions energy: -154.788 where: short stacking energy: -84.626 Base-Backbone interact. energy: -0.199 local terms energy: -89.778079 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -224.023381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.023381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.228297 (E_RNA) where: Base-Base interactions energy: -142.228 where: short stacking energy: -78.773 Base-Backbone interact. energy: -0.468 local terms energy: -81.532325 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -13.261 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: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -227.506533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.506533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.910989 (E_RNA) where: Base-Base interactions energy: -139.669 where: short stacking energy: -78.459 Base-Backbone interact. energy: -0.270 local terms energy: -87.972146 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -22.213 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: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -191.121478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.121478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.558130 (E_RNA) where: Base-Base interactions energy: -120.383 where: short stacking energy: -61.630 Base-Backbone interact. energy: -0.035 local terms energy: -71.140022 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -3.262 tors. eta vs tors. theta energy: -13.997 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: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -210.552889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.552889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.759246 (E_RNA) where: Base-Base interactions energy: -129.927 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.348 local terms energy: -80.483826 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -14.864 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: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -332.697933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.697933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.711249 (E_RNA) where: Base-Base interactions energy: -231.065 where: short stacking energy: -118.221 Base-Backbone interact. energy: -0.296 local terms energy: -101.350346 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -27.016 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -292.703040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.703040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.703040 (E_RNA) where: Base-Base interactions energy: -189.250 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.745 local terms energy: -102.708449 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -25.345 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: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -261.769895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.769895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.067290 (E_RNA) where: Base-Base interactions energy: -167.425 where: short stacking energy: -102.722 Base-Backbone interact. energy: -0.099 local terms energy: -94.542653 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -21.904 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: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -256.788453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.788453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.827007 (E_RNA) where: Base-Base interactions energy: -164.762 where: short stacking energy: -100.640 Base-Backbone interact. energy: 2.241 local terms energy: -94.305847 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -262.534705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.534705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.561575 (E_RNA) where: Base-Base interactions energy: -166.005 where: short stacking energy: -91.200 Base-Backbone interact. energy: -0.269 local terms energy: -96.287474 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -220.333598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.333598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.372027 (E_RNA) where: Base-Base interactions energy: -135.943 where: short stacking energy: -75.703 Base-Backbone interact. energy: -0.230 local terms energy: -84.198887 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -11.727 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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -228.979153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.979153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.982798 (E_RNA) where: Base-Base interactions energy: -140.099 where: short stacking energy: -80.844 Base-Backbone interact. energy: -0.004 local terms energy: -88.879039 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -218.735220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.735220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.867591 (E_RNA) where: Base-Base interactions energy: -122.378 where: short stacking energy: -75.955 Base-Backbone interact. energy: 0.237 local terms energy: -96.726376 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -22.216 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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -207.729150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.729150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.760191 (E_RNA) where: Base-Base interactions energy: -130.525 where: short stacking energy: -67.004 Base-Backbone interact. energy: 0.370 local terms energy: -77.605563 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -9.942 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: 248 Temperature: 1.350000 Total energy: -189.666954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.666954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.816050 (E_RNA) where: Base-Base interactions energy: -111.581 where: short stacking energy: -51.690 Base-Backbone interact. energy: -0.703 local terms energy: -77.532227 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -4.813 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: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -331.330359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.330359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.369996 (E_RNA) where: Base-Base interactions energy: -224.050 where: short stacking energy: -113.969 Base-Backbone interact. energy: -0.824 local terms energy: -106.496158 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -299.164747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.164747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.168758 (E_RNA) where: Base-Base interactions energy: -190.234 where: short stacking energy: -102.063 Base-Backbone interact. energy: -1.639 local terms energy: -107.295109 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -27.414 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: 249 Temperature: 1.000000 Total energy: -268.339067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.339067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.407339 (E_RNA) where: Base-Base interactions energy: -160.508 where: short stacking energy: -97.631 Base-Backbone interact. energy: -0.004 local terms energy: -107.895208 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -250.628384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.628384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.776523 (E_RNA) where: Base-Base interactions energy: -154.146 where: short stacking energy: -88.814 Base-Backbone interact. energy: -0.015 local terms energy: -96.614870 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -21.298 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: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -239.312252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.312252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.430141 (E_RNA) where: Base-Base interactions energy: -155.212 where: short stacking energy: -84.808 Base-Backbone interact. energy: -0.051 local terms energy: -84.167807 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -245.701025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.701025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.342948 (E_RNA) where: Base-Base interactions energy: -142.174 where: short stacking energy: -79.510 Base-Backbone interact. energy: -0.002 local terms energy: -104.167370 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -23.928 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: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -228.685407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.685407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.689888 (E_RNA) where: Base-Base interactions energy: -138.691 where: short stacking energy: -71.104 Base-Backbone interact. energy: -0.400 local terms energy: -89.598609 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -16.313 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -206.658564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.658564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.668539 (E_RNA) where: Base-Base interactions energy: -130.916 where: short stacking energy: -67.279 Base-Backbone interact. energy: -0.055 local terms energy: -75.697935 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -192.166975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.166975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.166975 (E_RNA) where: Base-Base interactions energy: -115.897 where: short stacking energy: -60.251 Base-Backbone interact. energy: 0.288 local terms energy: -76.558541 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -12.753 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -195.557659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.557659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.629825 (E_RNA) where: Base-Base interactions energy: -118.739 where: short stacking energy: -64.772 Base-Backbone interact. energy: -0.078 local terms energy: -78.812872 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -328.339661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.339661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.389211 (E_RNA) where: Base-Base interactions energy: -224.738 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.880 local terms energy: -102.771099 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -287.277807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.277807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.399169 (E_RNA) where: Base-Base interactions energy: -189.168 where: short stacking energy: -94.828 Base-Backbone interact. energy: 0.507 local terms energy: -98.738856 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -278.090244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.090244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.289706 (E_RNA) where: Base-Base interactions energy: -174.842 where: short stacking energy: -105.309 Base-Backbone interact. energy: -0.065 local terms energy: -103.383140 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -244.172519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.172519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.827456 (E_RNA) where: Base-Base interactions energy: -141.949 where: short stacking energy: -85.511 Base-Backbone interact. energy: -1.363 local terms energy: -101.515581 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -264.500340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.500340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.642979 (E_RNA) where: Base-Base interactions energy: -166.830 where: short stacking energy: -99.402 Base-Backbone interact. energy: -3.109 local terms energy: -94.704358 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -26.648 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: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -245.612993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.612993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.962047 (E_RNA) where: Base-Base interactions energy: -151.107 where: short stacking energy: -81.594 Base-Backbone interact. energy: -0.220 local terms energy: -94.635469 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -225.249616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.249616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.409476 (E_RNA) where: Base-Base interactions energy: -138.149 where: short stacking energy: -77.250 Base-Backbone interact. energy: -0.217 local terms energy: -87.043285 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -224.977558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.977558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.990422 (E_RNA) where: Base-Base interactions energy: -141.497 where: short stacking energy: -79.773 Base-Backbone interact. energy: -0.037 local terms energy: -83.456441 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -217.221805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.221805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.453311 (E_RNA) where: Base-Base interactions energy: -133.383 where: short stacking energy: -76.176 Base-Backbone interact. energy: 0.855 local terms energy: -84.925577 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -15.193 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -205.179619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.179619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.277029 (E_RNA) where: Base-Base interactions energy: -122.770 where: short stacking energy: -62.130 Base-Backbone interact. energy: -0.020 local terms energy: -82.487006 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -17.894 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: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -327.964247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.964247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.967743 (E_RNA) where: Base-Base interactions energy: -215.604 where: short stacking energy: -117.778 Base-Backbone interact. energy: -3.080 local terms energy: -109.283623 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -29.877 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: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -279.505694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.505694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.555981 (E_RNA) where: Base-Base interactions energy: -175.642 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.597 local terms energy: -103.316983 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -293.954560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.954560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.172279 (E_RNA) where: Base-Base interactions energy: -197.165 where: short stacking energy: -108.574 Base-Backbone interact. energy: -0.619 local terms energy: -96.388094 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -27.887 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: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -260.725807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.725807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.765024 (E_RNA) where: Base-Base interactions energy: -168.080 where: short stacking energy: -93.330 Base-Backbone interact. energy: -1.383 local terms energy: -91.302049 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -23.158 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: 251 Temperature: 1.100000 Total energy: -243.057136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.057136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.542900 (E_RNA) where: Base-Base interactions energy: -146.055 where: short stacking energy: -89.663 Base-Backbone interact. energy: -1.389 local terms energy: -96.099192 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -20.134 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -257.854974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.854974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.950336 (E_RNA) where: Base-Base interactions energy: -168.769 where: short stacking energy: -92.058 Base-Backbone interact. energy: -0.563 local terms energy: -88.618481 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -23.484 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: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -210.080580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.080580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.161067 (E_RNA) where: Base-Base interactions energy: -127.171 where: short stacking energy: -66.234 Base-Backbone interact. energy: -0.947 local terms energy: -82.042896 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -213.139979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.139979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.520879 (E_RNA) where: Base-Base interactions energy: -127.178 where: short stacking energy: -71.227 Base-Backbone interact. energy: 0.306 local terms energy: -86.648805 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -15.509 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: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -201.654120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.654120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.735054 (E_RNA) where: Base-Base interactions energy: -127.242 where: short stacking energy: -67.483 Base-Backbone interact. energy: 0.789 local terms energy: -75.281590 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -9.539 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: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -209.060139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.060139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.089989 (E_RNA) where: Base-Base interactions energy: -139.843 where: short stacking energy: -84.249 Base-Backbone interact. energy: -0.332 local terms energy: -68.915511 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -329.361984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.361984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.524063 (E_RNA) where: Base-Base interactions energy: -220.946 where: short stacking energy: -110.490 Base-Backbone interact. energy: -0.891 local terms energy: -107.686303 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -31.090 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: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -286.162893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.162893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.235510 (E_RNA) where: Base-Base interactions energy: -177.810 where: short stacking energy: -114.931 Base-Backbone interact. energy: -0.302 local terms energy: -108.123638 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -299.524924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.524924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.695125 (E_RNA) where: Base-Base interactions energy: -196.716 where: short stacking energy: -93.338 Base-Backbone interact. energy: -2.283 local terms energy: -100.696151 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -27.206 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: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -260.768546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.768546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.897492 (E_RNA) where: Base-Base interactions energy: -167.579 where: short stacking energy: -92.849 Base-Backbone interact. energy: -0.196 local terms energy: -93.122074 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -19.317 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -256.518670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.518670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.558493 (E_RNA) where: Base-Base interactions energy: -161.028 where: short stacking energy: -100.336 Base-Backbone interact. energy: -0.311 local terms energy: -95.219875 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -21.524 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -234.454288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.454288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.923163 (E_RNA) where: Base-Base interactions energy: -143.557 where: short stacking energy: -78.017 Base-Backbone interact. energy: 0.533 local terms energy: -91.899006 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -17.759 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: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -209.502239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.502239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.534156 (E_RNA) where: Base-Base interactions energy: -128.964 where: short stacking energy: -68.978 Base-Backbone interact. energy: -0.127 local terms energy: -80.442631 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -11.006 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: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -213.039772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.039772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.052721 (E_RNA) where: Base-Base interactions energy: -127.846 where: short stacking energy: -66.910 Base-Backbone interact. energy: 0.818 local terms energy: -86.024463 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -215.783814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.783814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.922966 (E_RNA) where: Base-Base interactions energy: -131.971 where: short stacking energy: -74.565 Base-Backbone interact. energy: -0.155 local terms energy: -83.797129 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -187.473099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.473099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.968441 (E_RNA) where: Base-Base interactions energy: -102.474 where: short stacking energy: -62.610 Base-Backbone interact. energy: -1.508 local terms energy: -83.986913 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -12.969 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: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -318.180621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.180621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.423128 (E_RNA) where: Base-Base interactions energy: -200.740 where: short stacking energy: -104.392 Base-Backbone interact. energy: -3.633 local terms energy: -114.050250 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -28.684 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: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -295.165057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.165057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.240053 (E_RNA) where: Base-Base interactions energy: -191.372 where: short stacking energy: -105.304 Base-Backbone interact. energy: -4.212 local terms energy: -99.656086 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -271.148759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.148759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.276426 (E_RNA) where: Base-Base interactions energy: -164.285 where: short stacking energy: -93.612 Base-Backbone interact. energy: -0.071 local terms energy: -106.920531 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -23.608 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -264.976863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.976863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.977892 (E_RNA) where: Base-Base interactions energy: -170.280 where: short stacking energy: -103.863 Base-Backbone interact. energy: 0.218 local terms energy: -94.916497 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -243.932559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.932559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.117953 (E_RNA) where: Base-Base interactions energy: -150.726 where: short stacking energy: -87.624 Base-Backbone interact. energy: 0.068 local terms energy: -93.460463 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -20.074 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: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -216.547719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.547719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.597783 (E_RNA) where: Base-Base interactions energy: -131.992 where: short stacking energy: -76.516 Base-Backbone interact. energy: 0.691 local terms energy: -85.297389 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -16.778 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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -229.576925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.576925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.738026 (E_RNA) where: Base-Base interactions energy: -144.827 where: short stacking energy: -83.040 Base-Backbone interact. energy: -0.499 local terms energy: -84.411698 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -20.724 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: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -207.510574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.510574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.589344 (E_RNA) where: Base-Base interactions energy: -121.709 where: short stacking energy: -62.507 Base-Backbone interact. energy: 0.812 local terms energy: -86.692736 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -199.747497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.747497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.983928 (E_RNA) where: Base-Base interactions energy: -122.589 where: short stacking energy: -63.377 Base-Backbone interact. energy: -1.203 local terms energy: -76.192478 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -186.635315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.635315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.136594 (E_RNA) where: Base-Base interactions energy: -114.652 where: short stacking energy: -66.668 Base-Backbone interact. energy: 0.983 local terms energy: -73.467912 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -12.790 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -320.112470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.112470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.166766 (E_RNA) where: Base-Base interactions energy: -209.448 where: short stacking energy: -108.820 Base-Backbone interact. energy: -1.319 local terms energy: -109.400190 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -300.762214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.762214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.808733 (E_RNA) where: Base-Base interactions energy: -195.081 where: short stacking energy: -96.427 Base-Backbone interact. energy: -1.980 local terms energy: -103.747799 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -25.150 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -252.125231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.125231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.127801 (E_RNA) where: Base-Base interactions energy: -157.615 where: short stacking energy: -99.038 Base-Backbone interact. energy: -0.438 local terms energy: -94.074959 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -21.637 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: 254 Temperature: 1.050000 Total energy: -264.421012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.421012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.572929 (E_RNA) where: Base-Base interactions energy: -169.412 where: short stacking energy: -97.552 Base-Backbone interact. energy: -0.491 local terms energy: -94.669623 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -238.398166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.398166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.571274 (E_RNA) where: Base-Base interactions energy: -161.322 where: short stacking energy: -93.036 Base-Backbone interact. energy: -0.359 local terms energy: -76.889744 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -229.857271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.857271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.942153 (E_RNA) where: Base-Base interactions energy: -139.739 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.112 local terms energy: -90.090631 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -213.696076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.696076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.725080 (E_RNA) where: Base-Base interactions energy: -131.351 where: short stacking energy: -68.140 Base-Backbone interact. energy: 0.409 local terms energy: -82.783411 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -205.398718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.398718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.447858 (E_RNA) where: Base-Base interactions energy: -137.957 where: short stacking energy: -76.756 Base-Backbone interact. energy: -0.020 local terms energy: -67.470641 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -12.131 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -181.209423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.209423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.637880 (E_RNA) where: Base-Base interactions energy: -115.787 where: short stacking energy: -59.819 Base-Backbone interact. energy: 1.156 local terms energy: -68.006775 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -202.148161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.148161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.434642 (E_RNA) where: Base-Base interactions energy: -127.347 where: short stacking energy: -74.187 Base-Backbone interact. energy: -0.017 local terms energy: -75.070062 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -321.964041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.964041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.024316 (E_RNA) where: Base-Base interactions energy: -212.566 where: short stacking energy: -111.320 Base-Backbone interact. energy: -1.349 local terms energy: -108.109682 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -24.272 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -298.999031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.999031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.177539 (E_RNA) where: Base-Base interactions energy: -194.646 where: short stacking energy: -97.910 Base-Backbone interact. energy: -0.225 local terms energy: -104.306246 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -26.572 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -255.230336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.230336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.269282 (E_RNA) where: Base-Base interactions energy: -162.716 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.420 local terms energy: -92.133192 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -19.367 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -273.593370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.593370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.720698 (E_RNA) where: Base-Base interactions energy: -170.534 where: short stacking energy: -100.389 Base-Backbone interact. energy: -0.290 local terms energy: -102.896977 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -25.405 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: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -259.224733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.224733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.279744 (E_RNA) where: Base-Base interactions energy: -166.592 where: short stacking energy: -100.991 Base-Backbone interact. energy: -0.615 local terms energy: -92.072499 where: bonds (distance) C4'-P energy: -8.855 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -24.087 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: 255 Temperature: 1.150000 Total energy: -243.193712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.193712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.208516 (E_RNA) where: Base-Base interactions energy: -149.319 where: short stacking energy: -87.741 Base-Backbone interact. energy: -0.211 local terms energy: -93.678773 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -19.488 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: 255 Temperature: 1.200000 Total energy: -226.739316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.739316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.013985 (E_RNA) where: Base-Base interactions energy: -132.173 where: short stacking energy: -71.262 Base-Backbone interact. energy: 0.009 local terms energy: -94.849419 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -15.270 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -204.040038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.040038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.017521 (E_RNA) where: Base-Base interactions energy: -126.062 where: short stacking energy: -72.635 Base-Backbone interact. energy: -0.334 local terms energy: -79.621159 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -199.085484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.085484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.307222 (E_RNA) where: Base-Base interactions energy: -121.045 where: short stacking energy: -60.683 Base-Backbone interact. energy: -0.215 local terms energy: -78.047829 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -11.933 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: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -200.354724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.354724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.534045 (E_RNA) where: Base-Base interactions energy: -121.013 where: short stacking energy: -59.996 Base-Backbone interact. energy: -0.983 local terms energy: -78.537514 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -13.942 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: 256 Temperature: 0.900000 Total energy: -300.165309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.165309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.193823 (E_RNA) where: Base-Base interactions energy: -190.938 where: short stacking energy: -97.039 Base-Backbone interact. energy: -0.898 local terms energy: -108.357562 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -324.528071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.528071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.746911 (E_RNA) where: Base-Base interactions energy: -207.990 where: short stacking energy: -109.654 Base-Backbone interact. energy: -2.189 local terms energy: -114.568170 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -29.496 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: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -273.826075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.826075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.910006 (E_RNA) where: Base-Base interactions energy: -170.964 where: short stacking energy: -107.511 Base-Backbone interact. energy: -0.042 local terms energy: -102.903749 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -247.416573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.416573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.416573 (E_RNA) where: Base-Base interactions energy: -149.141 where: short stacking energy: -82.496 Base-Backbone interact. energy: -0.112 local terms energy: -98.162880 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -237.948760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.948760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.143947 (E_RNA) where: Base-Base interactions energy: -157.964 where: short stacking energy: -84.717 Base-Backbone interact. energy: -0.784 local terms energy: -79.396061 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -18.832 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -234.894708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.894708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.895436 (E_RNA) where: Base-Base interactions energy: -143.695 where: short stacking energy: -77.634 Base-Backbone interact. energy: -0.492 local terms energy: -90.708569 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -238.389583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.389583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.656255 (E_RNA) where: Base-Base interactions energy: -149.677 where: short stacking energy: -83.995 Base-Backbone interact. energy: -0.069 local terms energy: -88.910227 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -20.046 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: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -230.914261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.914261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.283754 (E_RNA) where: Base-Base interactions energy: -148.205 where: short stacking energy: -85.182 Base-Backbone interact. energy: -0.253 local terms energy: -82.826388 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -18.985 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: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -216.509882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.509882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.268185 (E_RNA) where: Base-Base interactions energy: -129.205 where: short stacking energy: -70.506 Base-Backbone interact. energy: 0.263 local terms energy: -88.325540 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -190.901144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.901144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.061210 (E_RNA) where: Base-Base interactions energy: -116.394 where: short stacking energy: -66.314 Base-Backbone interact. energy: -0.284 local terms energy: -74.383177 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -301.819652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.819652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.851968 (E_RNA) where: Base-Base interactions energy: -196.358 where: short stacking energy: -96.754 Base-Backbone interact. energy: -0.959 local terms energy: -104.534699 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -287.405653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.405653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.480134 (E_RNA) where: Base-Base interactions energy: -185.423 where: short stacking energy: -93.157 Base-Backbone interact. energy: -0.415 local terms energy: -101.641774 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -23.574 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -309.710454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.710454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.711856 (E_RNA) where: Base-Base interactions energy: -209.150 where: short stacking energy: -106.275 Base-Backbone interact. energy: -1.563 local terms energy: -98.998736 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -27.217 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: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -267.682348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.682348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.711007 (E_RNA) where: Base-Base interactions energy: -167.304 where: short stacking energy: -96.093 Base-Backbone interact. energy: -0.158 local terms energy: -100.249070 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -245.147079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.147079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.262844 (E_RNA) where: Base-Base interactions energy: -146.927 where: short stacking energy: -85.687 Base-Backbone interact. energy: -0.125 local terms energy: -98.211356 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -239.012712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.012712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.204954 (E_RNA) where: Base-Base interactions energy: -153.120 where: short stacking energy: -78.755 Base-Backbone interact. energy: -0.152 local terms energy: -85.932789 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -13.707 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: 257 Temperature: 1.200000 Total energy: -223.757417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.757417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.850034 (E_RNA) where: Base-Base interactions energy: -142.861 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.257 local terms energy: -80.731748 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -16.754 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: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -225.704830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.704830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.008628 (E_RNA) where: Base-Base interactions energy: -139.572 where: short stacking energy: -68.730 Base-Backbone interact. energy: -0.286 local terms energy: -86.151124 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -14.140 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: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -217.597122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.597122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.162486 (E_RNA) where: Base-Base interactions energy: -132.432 where: short stacking energy: -77.714 Base-Backbone interact. energy: -0.244 local terms energy: -85.486586 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -12.568 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: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -156.463909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.463909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.669292 (E_RNA) where: Base-Base interactions energy: -98.212 where: short stacking energy: -55.210 Base-Backbone interact. energy: -1.342 local terms energy: -62.116084 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -285.970436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.970436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.226408 (E_RNA) where: Base-Base interactions energy: -188.628 where: short stacking energy: -102.828 Base-Backbone interact. energy: -1.368 local terms energy: -96.229635 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -29.091 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: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -280.093213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.093213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.274985 (E_RNA) where: Base-Base interactions energy: -174.567 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.210 local terms energy: -105.498025 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -24.770 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: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -305.286283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.286283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.319547 (E_RNA) where: Base-Base interactions energy: -202.688 where: short stacking energy: -97.421 Base-Backbone interact. energy: -2.179 local terms energy: -100.452107 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -262.242201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.242201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.641525 (E_RNA) where: Base-Base interactions energy: -162.665 where: short stacking energy: -106.253 Base-Backbone interact. energy: -1.096 local terms energy: -98.880429 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -248.614824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.614824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.640152 (E_RNA) where: Base-Base interactions energy: -159.990 where: short stacking energy: -92.396 Base-Backbone interact. energy: 3.091 local terms energy: -91.741308 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -250.027268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.027268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.253760 (E_RNA) where: Base-Base interactions energy: -154.500 where: short stacking energy: -91.336 Base-Backbone interact. energy: -0.022 local terms energy: -95.731650 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -239.215853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.215853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.281813 (E_RNA) where: Base-Base interactions energy: -159.067 where: short stacking energy: -92.696 Base-Backbone interact. energy: 0.244 local terms energy: -80.458686 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -226.649934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.649934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.755818 (E_RNA) where: Base-Base interactions energy: -142.813 where: short stacking energy: -73.704 Base-Backbone interact. energy: -1.525 local terms energy: -82.417733 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -16.168 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -213.471094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.471094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.576003 (E_RNA) where: Base-Base interactions energy: -132.250 where: short stacking energy: -80.469 Base-Backbone interact. energy: -0.108 local terms energy: -81.218377 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -14.800 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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -178.030515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.030515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.976770 (E_RNA) where: Base-Base interactions energy: -106.741 where: short stacking energy: -55.614 Base-Backbone interact. energy: -0.828 local terms energy: -71.407916 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -9.989 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -286.145281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.145281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.206238 (E_RNA) where: Base-Base interactions energy: -182.383 where: short stacking energy: -112.390 Base-Backbone interact. energy: -0.259 local terms energy: -103.563943 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -28.350 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: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -299.139968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.139968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.143310 (E_RNA) where: Base-Base interactions energy: -206.955 where: short stacking energy: -87.139 Base-Backbone interact. energy: -0.628 local terms energy: -91.560063 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -280.159505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.159505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.174225 (E_RNA) where: Base-Base interactions energy: -175.936 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.079 local terms energy: -104.158895 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -24.894 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: 259 Temperature: 1.050000 Total energy: -266.059866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.059866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.144530 (E_RNA) where: Base-Base interactions energy: -172.635 where: short stacking energy: -103.826 Base-Backbone interact. energy: -0.376 local terms energy: -93.133552 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -25.815 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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -251.210628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.210628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.262892 (E_RNA) where: Base-Base interactions energy: -168.052 where: short stacking energy: -93.184 Base-Backbone interact. energy: 0.357 local terms energy: -83.567262 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -240.201576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.201576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.265274 (E_RNA) where: Base-Base interactions energy: -147.482 where: short stacking energy: -91.033 Base-Backbone interact. energy: -0.004 local terms energy: -92.778669 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -242.410600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.410600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.672001 (E_RNA) where: Base-Base interactions energy: -152.893 where: short stacking energy: -86.745 Base-Backbone interact. energy: -0.839 local terms energy: -88.939589 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -23.502 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: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -217.167649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.167649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.218802 (E_RNA) where: Base-Base interactions energy: -135.313 where: short stacking energy: -76.723 Base-Backbone interact. energy: 0.766 local terms energy: -82.671287 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -212.338629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.338629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.338629 (E_RNA) where: Base-Base interactions energy: -126.845 where: short stacking energy: -66.783 Base-Backbone interact. energy: -0.027 local terms energy: -85.466850 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -211.663356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.663356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.892112 (E_RNA) where: Base-Base interactions energy: -136.168 where: short stacking energy: -68.076 Base-Backbone interact. energy: 2.979 local terms energy: -78.703307 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -14.934 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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -315.176382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.176382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.245631 (E_RNA) where: Base-Base interactions energy: -207.377 where: short stacking energy: -110.641 Base-Backbone interact. energy: -1.702 local terms energy: -106.167082 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -282.863921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.863921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.919512 (E_RNA) where: Base-Base interactions energy: -176.495 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.022 local terms energy: -106.402411 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -277.216467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.216467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.231795 (E_RNA) where: Base-Base interactions energy: -170.873 where: short stacking energy: -105.387 Base-Backbone interact. energy: -0.017 local terms energy: -106.341882 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -262.998753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.998753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.279050 (E_RNA) where: Base-Base interactions energy: -156.274 where: short stacking energy: -93.504 Base-Backbone interact. energy: -0.073 local terms energy: -106.932649 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -24.759 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -250.494774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.494774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.591199 (E_RNA) where: Base-Base interactions energy: -154.112 where: short stacking energy: -91.802 Base-Backbone interact. energy: -2.201 local terms energy: -94.277681 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -231.077105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.077105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.077105 (E_RNA) where: Base-Base interactions energy: -147.382 where: short stacking energy: -83.785 Base-Backbone interact. energy: -1.481 local terms energy: -82.214220 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -251.848133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.848133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.962591 (E_RNA) where: Base-Base interactions energy: -175.016 where: short stacking energy: -113.107 Base-Backbone interact. energy: -0.295 local terms energy: -76.652153 where: bonds (distance) C4'-P energy: -5.148 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -23.546 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: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -221.960085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.960085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.066894 (E_RNA) where: Base-Base interactions energy: -136.645 where: short stacking energy: -71.009 Base-Backbone interact. energy: 0.667 local terms energy: -86.089220 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -13.602 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: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -221.570345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.570345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.762987 (E_RNA) where: Base-Base interactions energy: -135.589 where: short stacking energy: -82.365 Base-Backbone interact. energy: -0.233 local terms energy: -85.941156 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -190.753922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.753922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.862840 (E_RNA) where: Base-Base interactions energy: -119.253 where: short stacking energy: -62.624 Base-Backbone interact. energy: -0.246 local terms energy: -71.364104 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -322.021504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.021504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.022357 (E_RNA) where: Base-Base interactions energy: -211.908 where: short stacking energy: -103.407 Base-Backbone interact. energy: -0.819 local terms energy: -109.296267 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -284.326941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.326941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.343094 (E_RNA) where: Base-Base interactions energy: -178.937 where: short stacking energy: -113.919 Base-Backbone interact. energy: -0.073 local terms energy: -105.332781 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -26.971 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: 261 Temperature: 1.000000 Total energy: -276.403964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.403964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.406904 (E_RNA) where: Base-Base interactions energy: -171.196 where: short stacking energy: -99.290 Base-Backbone interact. energy: -0.536 local terms energy: -104.675039 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -26.673 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: 261 Temperature: 1.050000 Total energy: -266.291558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.291558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.440718 (E_RNA) where: Base-Base interactions energy: -172.728 where: short stacking energy: -93.407 Base-Backbone interact. energy: -0.276 local terms energy: -93.436850 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -252.421802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.421802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.831604 (E_RNA) where: Base-Base interactions energy: -164.985 where: short stacking energy: -94.691 Base-Backbone interact. energy: -0.666 local terms energy: -90.179950 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -235.507081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.507081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.630386 (E_RNA) where: Base-Base interactions energy: -153.020 where: short stacking energy: -84.579 Base-Backbone interact. energy: -0.231 local terms energy: -82.379325 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -15.813 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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -234.757504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.757504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.886714 (E_RNA) where: Base-Base interactions energy: -136.984 where: short stacking energy: -72.047 Base-Backbone interact. energy: -1.504 local terms energy: -96.398349 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -18.608 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -201.565587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.565587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.829654 (E_RNA) where: Base-Base interactions energy: -129.148 where: short stacking energy: -63.305 Base-Backbone interact. energy: 0.165 local terms energy: -72.846831 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -205.642112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.642112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.751562 (E_RNA) where: Base-Base interactions energy: -128.635 where: short stacking energy: -73.350 Base-Backbone interact. energy: 0.384 local terms energy: -77.500809 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -9.767 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: 261 Temperature: 1.350000 Total energy: -189.974883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.974883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.481594 (E_RNA) where: Base-Base interactions energy: -120.665 where: short stacking energy: -68.044 Base-Backbone interact. energy: -0.030 local terms energy: -69.787022 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -17.320 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -319.407530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.407530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.616565 (E_RNA) where: Base-Base interactions energy: -204.992 where: short stacking energy: -112.794 Base-Backbone interact. energy: -0.111 local terms energy: -114.513808 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -266.147391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.147391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.163482 (E_RNA) where: Base-Base interactions energy: -163.698 where: short stacking energy: -99.647 Base-Backbone interact. energy: -0.384 local terms energy: -102.081122 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -280.755596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.755596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.815125 (E_RNA) where: Base-Base interactions energy: -169.178 where: short stacking energy: -101.078 Base-Backbone interact. energy: 0.164 local terms energy: -111.801457 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -27.437 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: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -255.491687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.491687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.568116 (E_RNA) where: Base-Base interactions energy: -159.200 where: short stacking energy: -96.358 Base-Backbone interact. energy: -0.050 local terms energy: -96.318561 where: bonds (distance) C4'-P energy: -9.253 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -24.556 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: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -271.672171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.672171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.730116 (E_RNA) where: Base-Base interactions energy: -168.386 where: short stacking energy: -92.758 Base-Backbone interact. energy: -1.107 local terms energy: -102.237648 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -228.329363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.329363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.378180 (E_RNA) where: Base-Base interactions energy: -136.418 where: short stacking energy: -84.474 Base-Backbone interact. energy: -0.431 local terms energy: -94.529454 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -235.957695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.957695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.957695 (E_RNA) where: Base-Base interactions energy: -146.307 where: short stacking energy: -85.306 Base-Backbone interact. energy: -1.933 local terms energy: -87.716891 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -226.606564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.606564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.841756 (E_RNA) where: Base-Base interactions energy: -143.474 where: short stacking energy: -81.181 Base-Backbone interact. energy: -0.070 local terms energy: -83.297615 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -19.358 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -210.104950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.104950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.114839 (E_RNA) where: Base-Base interactions energy: -128.743 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.205 local terms energy: -81.166515 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -14.629 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: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -206.931262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.931262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.267437 (E_RNA) where: Base-Base interactions energy: -122.126 where: short stacking energy: -61.502 Base-Backbone interact. energy: -0.517 local terms energy: -84.625282 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -16.635 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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -317.288185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.288185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.332017 (E_RNA) where: Base-Base interactions energy: -207.568 where: short stacking energy: -105.286 Base-Backbone interact. energy: -1.453 local terms energy: -108.310405 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -28.484 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: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -275.305164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.305164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.367941 (E_RNA) where: Base-Base interactions energy: -175.612 where: short stacking energy: -101.910 Base-Backbone interact. energy: 0.112 local terms energy: -99.867966 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -27.704 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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -252.341825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.341825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.482051 (E_RNA) where: Base-Base interactions energy: -156.362 where: short stacking energy: -91.033 Base-Backbone interact. energy: -0.240 local terms energy: -95.880073 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -254.807890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.807890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.987546 (E_RNA) where: Base-Base interactions energy: -153.802 where: short stacking energy: -98.939 Base-Backbone interact. energy: -0.004 local terms energy: -101.181413 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -25.698 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: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -229.160585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.160585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.539655 (E_RNA) where: Base-Base interactions energy: -144.904 where: short stacking energy: -80.725 Base-Backbone interact. energy: -0.054 local terms energy: -84.581586 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -12.739 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -245.758750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.758750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.346497 (E_RNA) where: Base-Base interactions energy: -151.628 where: short stacking energy: -74.204 Base-Backbone interact. energy: -0.087 local terms energy: -94.631955 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -21.271 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: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -232.428782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.428782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.508591 (E_RNA) where: Base-Base interactions energy: -146.682 where: short stacking energy: -79.978 Base-Backbone interact. energy: -0.938 local terms energy: -84.888949 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -212.237497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.237497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.572208 (E_RNA) where: Base-Base interactions energy: -119.744 where: short stacking energy: -65.650 Base-Backbone interact. energy: 0.858 local terms energy: -93.685754 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -11.894 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: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -198.916863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.916863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.088752 (E_RNA) where: Base-Base interactions energy: -120.161 where: short stacking energy: -60.334 Base-Backbone interact. energy: -1.714 local terms energy: -77.214273 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -13.838 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -199.198310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.198310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.640178 (E_RNA) where: Base-Base interactions energy: -125.483 where: short stacking energy: -69.903 Base-Backbone interact. energy: -0.008 local terms energy: -74.149002 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -11.957 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: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -323.361981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.361981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.458488 (E_RNA) where: Base-Base interactions energy: -215.931 where: short stacking energy: -112.437 Base-Backbone interact. energy: -0.925 local terms energy: -106.601867 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -28.059 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: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -288.148720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.148720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.421204 (E_RNA) where: Base-Base interactions energy: -177.161 where: short stacking energy: -105.476 Base-Backbone interact. energy: -0.033 local terms energy: -111.226496 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -263.593833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.593833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.828694 (E_RNA) where: Base-Base interactions energy: -163.014 where: short stacking energy: -97.264 Base-Backbone interact. energy: -0.645 local terms energy: -100.169809 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -24.355 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -264.862035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.862035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.552250 (E_RNA) where: Base-Base interactions energy: -170.061 where: short stacking energy: -91.920 Base-Backbone interact. energy: -0.006 local terms energy: -95.485329 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -252.666628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.666628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.696927 (E_RNA) where: Base-Base interactions energy: -165.227 where: short stacking energy: -81.672 Base-Backbone interact. energy: -0.987 local terms energy: -86.482887 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -231.046292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.046292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.073316 (E_RNA) where: Base-Base interactions energy: -145.889 where: short stacking energy: -73.291 Base-Backbone interact. energy: -0.585 local terms energy: -84.599256 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -221.073859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.073859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.305210 (E_RNA) where: Base-Base interactions energy: -135.263 where: short stacking energy: -78.635 Base-Backbone interact. energy: -0.069 local terms energy: -85.972998 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -18.046 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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -221.374396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.374396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.413781 (E_RNA) where: Base-Base interactions energy: -132.458 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.925 local terms energy: -88.030694 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -190.493181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.493181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.647470 (E_RNA) where: Base-Base interactions energy: -117.786 where: short stacking energy: -61.408 Base-Backbone interact. energy: 0.155 local terms energy: -73.016927 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -4.666 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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -197.033814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.033814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.030887 (E_RNA) where: Base-Base interactions energy: -125.180 where: short stacking energy: -67.750 Base-Backbone interact. energy: 0.263 local terms energy: -73.113583 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -333.866283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.866283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.895985 (E_RNA) where: Base-Base interactions energy: -219.747 where: short stacking energy: -115.374 Base-Backbone interact. energy: -1.226 local terms energy: -112.923455 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -278.821469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.821469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.865965 (E_RNA) where: Base-Base interactions energy: -168.940 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.042 local terms energy: -109.883365 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -267.156240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.156240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.175669 (E_RNA) where: Base-Base interactions energy: -173.577 where: short stacking energy: -94.154 Base-Backbone interact. energy: -0.274 local terms energy: -93.324735 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -265.788523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.788523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.900613 (E_RNA) where: Base-Base interactions energy: -168.674 where: short stacking energy: -94.843 Base-Backbone interact. energy: -0.026 local terms energy: -97.200603 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -22.711 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: 265 Temperature: 1.100000 Total energy: -243.093195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.093195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.285492 (E_RNA) where: Base-Base interactions energy: -149.836 where: short stacking energy: -81.877 Base-Backbone interact. energy: -0.635 local terms energy: -92.813650 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -17.235 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: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -233.300693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.300693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.424019 (E_RNA) where: Base-Base interactions energy: -143.911 where: short stacking energy: -81.367 Base-Backbone interact. energy: -0.113 local terms energy: -89.399836 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -14.947 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: 265 Temperature: 1.200000 Total energy: -221.558505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.558505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.558505 (E_RNA) where: Base-Base interactions energy: -139.226 where: short stacking energy: -70.044 Base-Backbone interact. energy: -0.386 local terms energy: -81.946033 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -222.376653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.376653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.461680 (E_RNA) where: Base-Base interactions energy: -139.521 where: short stacking energy: -72.539 Base-Backbone interact. energy: -0.984 local terms energy: -81.955956 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -210.237808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.237808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.252828 (E_RNA) where: Base-Base interactions energy: -134.644 where: short stacking energy: -69.675 Base-Backbone interact. energy: -0.197 local terms energy: -75.411076 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -197.099898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.099898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.549094 (E_RNA) where: Base-Base interactions energy: -119.672 where: short stacking energy: -58.969 Base-Backbone interact. energy: -0.066 local terms energy: -78.810408 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -15.019 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -325.175510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.175510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.175510 (E_RNA) where: Base-Base interactions energy: -216.889 where: short stacking energy: -115.599 Base-Backbone interact. energy: -0.333 local terms energy: -107.953313 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -28.552 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: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -266.164291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.164291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.258803 (E_RNA) where: Base-Base interactions energy: -167.894 where: short stacking energy: -104.389 Base-Backbone interact. energy: -0.004 local terms energy: -98.360466 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -262.971502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.971502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.256470 (E_RNA) where: Base-Base interactions energy: -158.865 where: short stacking energy: -96.338 Base-Backbone interact. energy: -0.107 local terms energy: -104.284235 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -24.563 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: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -261.076194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.076194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.120135 (E_RNA) where: Base-Base interactions energy: -164.345 where: short stacking energy: -85.769 Base-Backbone interact. energy: -1.679 local terms energy: -95.096122 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -21.135 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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -251.514855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.514855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.566107 (E_RNA) where: Base-Base interactions energy: -149.295 where: short stacking energy: -87.918 Base-Backbone interact. energy: -0.495 local terms energy: -101.776110 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -20.293 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: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -221.286163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.286163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.353793 (E_RNA) where: Base-Base interactions energy: -132.276 where: short stacking energy: -73.039 Base-Backbone interact. energy: -1.092 local terms energy: -87.985701 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -19.945 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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -224.988086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.988086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.118030 (E_RNA) where: Base-Base interactions energy: -147.145 where: short stacking energy: -80.735 Base-Backbone interact. energy: -1.864 local terms energy: -76.108752 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -14.207 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: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -218.581651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.581651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.056871 (E_RNA) where: Base-Base interactions energy: -124.684 where: short stacking energy: -70.527 Base-Backbone interact. energy: -0.463 local terms energy: -93.908977 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -14.522 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: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -209.049691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.049691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.391333 (E_RNA) where: Base-Base interactions energy: -127.913 where: short stacking energy: -73.873 Base-Backbone interact. energy: -0.024 local terms energy: -81.454675 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -11.150 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -206.838338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.838338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.012820 (E_RNA) where: Base-Base interactions energy: -130.858 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.358 local terms energy: -75.796529 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -8.110 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -331.659632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.659632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.731688 (E_RNA) where: Base-Base interactions energy: -220.641 where: short stacking energy: -115.771 Base-Backbone interact. energy: -0.405 local terms energy: -110.685989 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -278.019627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.019627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.019627 (E_RNA) where: Base-Base interactions energy: -169.382 where: short stacking energy: -96.780 Base-Backbone interact. energy: -0.456 local terms energy: -108.181525 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -264.805718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.805718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.850053 (E_RNA) where: Base-Base interactions energy: -155.789 where: short stacking energy: -95.057 Base-Backbone interact. energy: -0.738 local terms energy: -108.322523 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -26.899 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: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -242.947333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.947333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.995052 (E_RNA) where: Base-Base interactions energy: -149.324 where: short stacking energy: -83.928 Base-Backbone interact. energy: -0.427 local terms energy: -93.244081 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -21.193 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -241.058335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.058335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.220832 (E_RNA) where: Base-Base interactions energy: -152.990 where: short stacking energy: -82.375 Base-Backbone interact. energy: -0.485 local terms energy: -87.745100 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -18.379 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: 267 Temperature: 1.150000 Total energy: -236.200528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.200528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.812619 (E_RNA) where: Base-Base interactions energy: -141.500 where: short stacking energy: -78.194 Base-Backbone interact. energy: -0.193 local terms energy: -95.119605 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -17.887 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: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -223.272485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.272485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.318578 (E_RNA) where: Base-Base interactions energy: -151.538 where: short stacking energy: -83.469 Base-Backbone interact. energy: -0.195 local terms energy: -71.586071 where: bonds (distance) C4'-P energy: -7.260 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -217.778941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.778941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.323373 (E_RNA) where: Base-Base interactions energy: -128.442 where: short stacking energy: -68.375 Base-Backbone interact. energy: -2.283 local terms energy: -87.598906 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -198.947048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.947048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.056935 (E_RNA) where: Base-Base interactions energy: -124.600 where: short stacking energy: -59.811 Base-Backbone interact. energy: -0.550 local terms energy: -73.906523 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -10.586 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: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -209.297054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.297054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.465354 (E_RNA) where: Base-Base interactions energy: -136.594 where: short stacking energy: -62.340 Base-Backbone interact. energy: -0.167 local terms energy: -72.704911 where: bonds (distance) C4'-P energy: -9.956 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -326.501784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.501784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.504941 (E_RNA) where: Base-Base interactions energy: -212.411 where: short stacking energy: -113.963 Base-Backbone interact. energy: -0.243 local terms energy: -113.850704 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -288.133891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.133891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.146063 (E_RNA) where: Base-Base interactions energy: -177.545 where: short stacking energy: -105.995 Base-Backbone interact. energy: -0.662 local terms energy: -109.939940 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -258.646018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.646018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.757409 (E_RNA) where: Base-Base interactions energy: -165.957 where: short stacking energy: -98.097 Base-Backbone interact. energy: -0.773 local terms energy: -92.027090 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -19.148 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: 268 Temperature: 1.050000 Total energy: -249.323127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.323127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.459747 (E_RNA) where: Base-Base interactions energy: -164.598 where: short stacking energy: -93.292 Base-Backbone interact. energy: -0.148 local terms energy: -84.713520 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -15.474 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: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -239.397534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.397534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.508907 (E_RNA) where: Base-Base interactions energy: -140.115 where: short stacking energy: -81.557 Base-Backbone interact. energy: -0.718 local terms energy: -98.675625 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -233.523312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.523312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.625810 (E_RNA) where: Base-Base interactions energy: -149.623 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.690 local terms energy: -83.312965 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -19.593 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: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -222.037436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.037436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.434412 (E_RNA) where: Base-Base interactions energy: -139.227 where: short stacking energy: -69.264 Base-Backbone interact. energy: -0.590 local terms energy: -82.617759 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -20.298 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: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -215.536136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.536136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.595739 (E_RNA) where: Base-Base interactions energy: -136.307 where: short stacking energy: -72.842 Base-Backbone interact. energy: -0.215 local terms energy: -79.073245 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -18.893 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: 268 Temperature: 1.300000 Total energy: -184.505636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.505636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.527737 (E_RNA) where: Base-Base interactions energy: -113.560 where: short stacking energy: -60.731 Base-Backbone interact. energy: 2.751 local terms energy: -73.718596 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -213.879602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.879602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.229472 (E_RNA) where: Base-Base interactions energy: -131.319 where: short stacking energy: -67.735 Base-Backbone interact. energy: -0.725 local terms energy: -82.185863 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -15.676 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: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -325.603531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.603531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.609645 (E_RNA) where: Base-Base interactions energy: -220.325 where: short stacking energy: -117.470 Base-Backbone interact. energy: -0.176 local terms energy: -105.109178 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -282.265267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.265267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.327389 (E_RNA) where: Base-Base interactions energy: -174.857 where: short stacking energy: -110.803 Base-Backbone interact. energy: -0.048 local terms energy: -107.422978 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -261.746738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.746738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.746738 (E_RNA) where: Base-Base interactions energy: -169.357 where: short stacking energy: -98.553 Base-Backbone interact. energy: -0.319 local terms energy: -92.071395 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -245.822601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.822601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.949751 (E_RNA) where: Base-Base interactions energy: -150.918 where: short stacking energy: -98.857 Base-Backbone interact. energy: -0.235 local terms energy: -94.796683 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -28.817 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: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -257.098881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.098881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.232743 (E_RNA) where: Base-Base interactions energy: -167.306 where: short stacking energy: -90.735 Base-Backbone interact. energy: -0.132 local terms energy: -89.795102 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -22.525 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: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -241.357655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.357655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.514598 (E_RNA) where: Base-Base interactions energy: -142.581 where: short stacking energy: -85.147 Base-Backbone interact. energy: -0.111 local terms energy: -98.822937 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -24.174 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: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -220.856763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.856763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.859066 (E_RNA) where: Base-Base interactions energy: -138.195 where: short stacking energy: -70.864 Base-Backbone interact. energy: -0.620 local terms energy: -82.044248 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -223.663094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.663094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.888669 (E_RNA) where: Base-Base interactions energy: -144.996 where: short stacking energy: -74.414 Base-Backbone interact. energy: -0.214 local terms energy: -78.678743 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -13.844 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: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -206.010457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.010457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.698754 (E_RNA) where: Base-Base interactions energy: -116.894 where: short stacking energy: -81.095 Base-Backbone interact. energy: 0.638 local terms energy: -91.443568 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -210.795404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.795404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.880261 (E_RNA) where: Base-Base interactions energy: -133.374 where: short stacking energy: -64.923 Base-Backbone interact. energy: -0.134 local terms energy: -77.372337 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -13.672 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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -322.189603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.189603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.099715 (E_RNA) where: Base-Base interactions energy: -219.342 where: short stacking energy: -116.083 Base-Backbone interact. energy: -0.727 local terms energy: -103.031109 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -26.726 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: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -268.999077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.999077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.032066 (E_RNA) where: Base-Base interactions energy: -178.234 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.232 local terms energy: -90.565495 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -22.308 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -273.773277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.773277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.814828 (E_RNA) where: Base-Base interactions energy: -173.660 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.004 local terms energy: -100.150056 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -251.443623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.443623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.090503 (E_RNA) where: Base-Base interactions energy: -156.463 where: short stacking energy: -96.376 Base-Backbone interact. energy: -0.111 local terms energy: -95.516332 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -22.461 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: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -259.021195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.021195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.236359 (E_RNA) where: Base-Base interactions energy: -163.281 where: short stacking energy: -98.576 Base-Backbone interact. energy: -0.596 local terms energy: -95.359551 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -25.774 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -240.272263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.272263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.359363 (E_RNA) where: Base-Base interactions energy: -149.547 where: short stacking energy: -86.507 Base-Backbone interact. energy: -0.350 local terms energy: -90.462649 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -22.219 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -230.419297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.419297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.681337 (E_RNA) where: Base-Base interactions energy: -142.332 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.124 local terms energy: -88.225353 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -220.858382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.858382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.088890 (E_RNA) where: Base-Base interactions energy: -139.421 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.363 local terms energy: -81.304956 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -13.306 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: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -235.327129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.327129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.361417 (E_RNA) where: Base-Base interactions energy: -147.229 where: short stacking energy: -78.106 Base-Backbone interact. energy: -0.428 local terms energy: -87.704916 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -21.552 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: 270 Temperature: 1.350000 Total energy: -208.399203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.399203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.345291 (E_RNA) where: Base-Base interactions energy: -128.878 where: short stacking energy: -70.919 Base-Backbone interact. energy: 0.275 local terms energy: -80.742339 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -323.279915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.279915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.289807 (E_RNA) where: Base-Base interactions energy: -213.975 where: short stacking energy: -112.671 Base-Backbone interact. energy: 0.371 local terms energy: -109.686117 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -278.946982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.946982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.012737 (E_RNA) where: Base-Base interactions energy: -170.063 where: short stacking energy: -104.624 Base-Backbone interact. energy: -0.005 local terms energy: -108.944482 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -27.347 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: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -262.775622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.775622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.869662 (E_RNA) where: Base-Base interactions energy: -157.787 where: short stacking energy: -90.998 Base-Backbone interact. energy: -0.115 local terms energy: -104.968557 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -23.961 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: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -271.082456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.082456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.418751 (E_RNA) where: Base-Base interactions energy: -167.191 where: short stacking energy: -95.880 Base-Backbone interact. energy: -0.470 local terms energy: -103.757698 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -24.695 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: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -256.541718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.541718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.688984 (E_RNA) where: Base-Base interactions energy: -162.793 where: short stacking energy: -85.466 Base-Backbone interact. energy: 0.300 local terms energy: -94.195788 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -20.002 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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -231.575485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.575485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.608145 (E_RNA) where: Base-Base interactions energy: -142.647 where: short stacking energy: -72.024 Base-Backbone interact. energy: -0.357 local terms energy: -88.604097 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -14.389 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -221.469739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.469739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.647766 (E_RNA) where: Base-Base interactions energy: -134.739 where: short stacking energy: -71.535 Base-Backbone interact. energy: 0.112 local terms energy: -87.020937 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -17.763 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: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -219.247839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.247839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.556331 (E_RNA) where: Base-Base interactions energy: -133.154 where: short stacking energy: -70.284 Base-Backbone interact. energy: -0.494 local terms energy: -85.907882 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -13.298 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: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -185.188589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.188589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.335756 (E_RNA) where: Base-Base interactions energy: -112.243 where: short stacking energy: -53.877 Base-Backbone interact. energy: -0.826 local terms energy: -72.267577 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -180.697585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.697585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.598132 (E_RNA) where: Base-Base interactions energy: -107.255 where: short stacking energy: -51.343 Base-Backbone interact. energy: -2.049 local terms energy: -72.293493 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -3.148 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -328.010305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.010305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.054741 (E_RNA) where: Base-Base interactions energy: -215.132 where: short stacking energy: -108.058 Base-Backbone interact. energy: -1.635 local terms energy: -111.288013 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -279.766717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.766717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.889554 (E_RNA) where: Base-Base interactions energy: -175.188 where: short stacking energy: -108.862 Base-Backbone interact. energy: -1.424 local terms energy: -103.276975 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -27.956 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -256.290763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.290763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.443456 (E_RNA) where: Base-Base interactions energy: -154.785 where: short stacking energy: -95.056 Base-Backbone interact. energy: -0.136 local terms energy: -101.522710 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -25.738 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: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -269.283600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.283600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.376963 (E_RNA) where: Base-Base interactions energy: -175.000 where: short stacking energy: -91.827 Base-Backbone interact. energy: -1.459 local terms energy: -92.917873 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -246.162272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.162272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.162272 (E_RNA) where: Base-Base interactions energy: -155.081 where: short stacking energy: -83.954 Base-Backbone interact. energy: 0.276 local terms energy: -91.357284 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -233.953750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.953750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.039951 (E_RNA) where: Base-Base interactions energy: -142.782 where: short stacking energy: -77.888 Base-Backbone interact. energy: -0.730 local terms energy: -90.527682 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -20.191 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -230.771090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.771090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.016944 (E_RNA) where: Base-Base interactions energy: -140.898 where: short stacking energy: -76.844 Base-Backbone interact. energy: -0.677 local terms energy: -89.441844 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -22.508 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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -217.297441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.297441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.367913 (E_RNA) where: Base-Base interactions energy: -134.992 where: short stacking energy: -77.482 Base-Backbone interact. energy: -0.917 local terms energy: -81.458948 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -15.672 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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -190.957360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.957360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.248365 (E_RNA) where: Base-Base interactions energy: -118.985 where: short stacking energy: -57.426 Base-Backbone interact. energy: -1.443 local terms energy: -70.820644 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -9.934 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -206.004352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.004352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.065466 (E_RNA) where: Base-Base interactions energy: -123.627 where: short stacking energy: -59.931 Base-Backbone interact. energy: -1.515 local terms energy: -80.924213 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -15.031 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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -327.744814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.744814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.812628 (E_RNA) where: Base-Base interactions energy: -212.664 where: short stacking energy: -110.442 Base-Backbone interact. energy: -1.503 local terms energy: -113.645274 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -277.019595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.019595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.127221 (E_RNA) where: Base-Base interactions energy: -166.651 where: short stacking energy: -101.860 Base-Backbone interact. energy: -0.011 local terms energy: -110.464782 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -259.098969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.098969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.202796 (E_RNA) where: Base-Base interactions energy: -162.787 where: short stacking energy: -94.343 Base-Backbone interact. energy: -0.359 local terms energy: -96.056622 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -248.043599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.043599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.084513 (E_RNA) where: Base-Base interactions energy: -154.633 where: short stacking energy: -88.552 Base-Backbone interact. energy: -0.368 local terms energy: -93.083391 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -242.163365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.163365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.335595 (E_RNA) where: Base-Base interactions energy: -149.719 where: short stacking energy: -79.851 Base-Backbone interact. energy: -0.658 local terms energy: -91.958203 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -18.759 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: 273 Temperature: 1.150000 Total energy: -247.305550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.305550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.524987 (E_RNA) where: Base-Base interactions energy: -148.978 where: short stacking energy: -90.649 Base-Backbone interact. energy: -0.468 local terms energy: -98.078591 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -21.542 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: 273 Temperature: 1.200000 Total energy: -246.403195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.403195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.776889 (E_RNA) where: Base-Base interactions energy: -157.161 where: short stacking energy: -80.048 Base-Backbone interact. energy: -2.214 local terms energy: -87.402690 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -18.506 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -219.548429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.548429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.703926 (E_RNA) where: Base-Base interactions energy: -141.756 where: short stacking energy: -67.720 Base-Backbone interact. energy: 0.493 local terms energy: -78.440569 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -13.854 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -219.588964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.588964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.730176 (E_RNA) where: Base-Base interactions energy: -129.961 where: short stacking energy: -67.459 Base-Backbone interact. energy: -0.738 local terms energy: -89.030909 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -202.745751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.745751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.422855 (E_RNA) where: Base-Base interactions energy: -131.813 where: short stacking energy: -63.216 Base-Backbone interact. energy: 3.152 local terms energy: -77.762727 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -13.353 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -323.056470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.056470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.135413 (E_RNA) where: Base-Base interactions energy: -212.617 where: short stacking energy: -107.603 Base-Backbone interact. energy: -0.183 local terms energy: -110.336091 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -281.350805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.350805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.707306 (E_RNA) where: Base-Base interactions energy: -174.957 where: short stacking energy: -105.470 Base-Backbone interact. energy: -0.000 local terms energy: -106.749909 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -27.817 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: 274 Temperature: 1.000000 Total energy: -259.760257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.760257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.813496 (E_RNA) where: Base-Base interactions energy: -161.513 where: short stacking energy: -83.666 Base-Backbone interact. energy: -0.164 local terms energy: -98.137079 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -238.424458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.424458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.442908 (E_RNA) where: Base-Base interactions energy: -156.018 where: short stacking energy: -82.915 Base-Backbone interact. energy: -0.837 local terms energy: -81.588407 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -250.520164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.520164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.642455 (E_RNA) where: Base-Base interactions energy: -154.819 where: short stacking energy: -94.445 Base-Backbone interact. energy: -0.015 local terms energy: -95.808020 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -21.079 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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -237.520739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.520739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.587109 (E_RNA) where: Base-Base interactions energy: -153.652 where: short stacking energy: -84.701 Base-Backbone interact. energy: -0.786 local terms energy: -83.149931 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -215.621686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.621686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.883946 (E_RNA) where: Base-Base interactions energy: -130.156 where: short stacking energy: -68.599 Base-Backbone interact. energy: -0.499 local terms energy: -85.229004 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -12.936 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -250.911803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.911803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.960162 (E_RNA) where: Base-Base interactions energy: -163.097 where: short stacking energy: -85.735 Base-Backbone interact. energy: -1.113 local terms energy: -86.749651 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -19.165 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: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -188.761364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.761364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.948767 (E_RNA) where: Base-Base interactions energy: -118.696 where: short stacking energy: -58.935 Base-Backbone interact. energy: -1.783 local terms energy: -68.468866 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -6.811 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: 274 Temperature: 1.350000 Total energy: -200.206402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.206402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.567404 (E_RNA) where: Base-Base interactions energy: -126.154 where: short stacking energy: -68.753 Base-Backbone interact. energy: -0.165 local terms energy: -74.248328 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -11.259 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: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -326.015127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.015127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.048898 (E_RNA) where: Base-Base interactions energy: -213.342 where: short stacking energy: -111.893 Base-Backbone interact. energy: -2.885 local terms energy: -109.822039 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -28.314 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -283.707918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.707918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.795166 (E_RNA) where: Base-Base interactions energy: -177.847 where: short stacking energy: -110.288 Base-Backbone interact. energy: -0.546 local terms energy: -105.401625 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -272.823220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.823220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.958344 (E_RNA) where: Base-Base interactions energy: -172.699 where: short stacking energy: -105.294 Base-Backbone interact. energy: -0.087 local terms energy: -100.172356 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -28.807 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: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -254.597489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.648611 (E_RNA) where: Base-Base interactions energy: -149.361 where: short stacking energy: -90.261 Base-Backbone interact. energy: -0.099 local terms energy: -105.188228 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -232.289739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.289739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.478307 (E_RNA) where: Base-Base interactions energy: -143.004 where: short stacking energy: -75.598 Base-Backbone interact. energy: -1.908 local terms energy: -87.566942 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -14.511 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -218.918891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.918891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.133544 (E_RNA) where: Base-Base interactions energy: -134.818 where: short stacking energy: -68.017 Base-Backbone interact. energy: -0.231 local terms energy: -84.084232 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -12.222 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: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -222.452411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.452411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.611462 (E_RNA) where: Base-Base interactions energy: -142.914 where: short stacking energy: -82.368 Base-Backbone interact. energy: -0.030 local terms energy: -79.667536 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -226.597847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.597847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.597847 (E_RNA) where: Base-Base interactions energy: -140.055 where: short stacking energy: -81.875 Base-Backbone interact. energy: 0.633 local terms energy: -87.176034 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -209.984330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.984330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.008380 (E_RNA) where: Base-Base interactions energy: -128.503 where: short stacking energy: -65.263 Base-Backbone interact. energy: -0.026 local terms energy: -81.478906 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -11.636 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: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -197.790564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.790564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.853310 (E_RNA) where: Base-Base interactions energy: -126.387 where: short stacking energy: -66.856 Base-Backbone interact. energy: -0.486 local terms energy: -70.980933 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -331.273571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.273571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.290569 (E_RNA) where: Base-Base interactions energy: -222.787 where: short stacking energy: -110.728 Base-Backbone interact. energy: -2.221 local terms energy: -106.282795 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -288.888616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.888616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.177349 (E_RNA) where: Base-Base interactions energy: -177.481 where: short stacking energy: -109.705 Base-Backbone interact. energy: -0.067 local terms energy: -111.628859 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -27.856 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: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -270.615537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.615537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.627297 (E_RNA) where: Base-Base interactions energy: -162.380 where: short stacking energy: -96.658 Base-Backbone interact. energy: -1.595 local terms energy: -106.651453 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -28.267 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: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -250.994179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.994179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.063673 (E_RNA) where: Base-Base interactions energy: -155.222 where: short stacking energy: -82.986 Base-Backbone interact. energy: -0.111 local terms energy: -95.730375 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -249.698412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.698412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.983741 (E_RNA) where: Base-Base interactions energy: -162.738 where: short stacking energy: -88.303 Base-Backbone interact. energy: -0.712 local terms energy: -86.532892 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -20.015 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: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -243.149301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.149301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.452539 (E_RNA) where: Base-Base interactions energy: -152.394 where: short stacking energy: -88.192 Base-Backbone interact. energy: -0.008 local terms energy: -91.050141 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -22.654 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -215.465124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.465124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.950163 (E_RNA) where: Base-Base interactions energy: -131.973 where: short stacking energy: -79.083 Base-Backbone interact. energy: -1.313 local terms energy: -82.663824 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -17.924 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: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -233.634722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.634722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.654688 (E_RNA) where: Base-Base interactions energy: -151.550 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.867 local terms energy: -81.238180 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -22.472 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: 276 Temperature: 1.300000 Total energy: -212.414367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.414367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.702122 (E_RNA) where: Base-Base interactions energy: -127.614 where: short stacking energy: -74.973 Base-Backbone interact. energy: -0.527 local terms energy: -84.561197 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -203.481221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.481221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.533024 (E_RNA) where: Base-Base interactions energy: -123.976 where: short stacking energy: -66.923 Base-Backbone interact. energy: -0.544 local terms energy: -79.013334 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -7.958 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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -320.296349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.296349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.373665 (E_RNA) where: Base-Base interactions energy: -216.276 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.855 local terms energy: -103.242028 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -278.040618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.040618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.058039 (E_RNA) where: Base-Base interactions energy: -174.229 where: short stacking energy: -104.375 Base-Backbone interact. energy: -0.031 local terms energy: -103.798132 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -264.649541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.649541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.713688 (E_RNA) where: Base-Base interactions energy: -161.157 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.326 local terms energy: -103.230782 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -24.049 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: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -263.238682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.238682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.252028 (E_RNA) where: Base-Base interactions energy: -164.641 where: short stacking energy: -98.644 Base-Backbone interact. energy: -0.189 local terms energy: -98.422408 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -23.324 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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -245.630397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.630397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.630397 (E_RNA) where: Base-Base interactions energy: -147.321 where: short stacking energy: -89.516 Base-Backbone interact. energy: 0.066 local terms energy: -98.375536 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -241.152400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.152400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.374064 (E_RNA) where: Base-Base interactions energy: -147.681 where: short stacking energy: -85.543 Base-Backbone interact. energy: -0.031 local terms energy: -93.662096 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -21.118 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: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -231.427760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.427760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.635588 (E_RNA) where: Base-Base interactions energy: -150.220 where: short stacking energy: -73.629 Base-Backbone interact. energy: -0.528 local terms energy: -80.888255 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -225.329021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.329021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.492679 (E_RNA) where: Base-Base interactions energy: -141.774 where: short stacking energy: -81.231 Base-Backbone interact. energy: -0.218 local terms energy: -83.500322 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -181.294779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.294779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.609282 (E_RNA) where: Base-Base interactions energy: -114.312 where: short stacking energy: -64.016 Base-Backbone interact. energy: -0.341 local terms energy: -67.956235 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -189.036119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.036119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.220544 (E_RNA) where: Base-Base interactions energy: -117.747 where: short stacking energy: -65.000 Base-Backbone interact. energy: -0.044 local terms energy: -71.429087 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -0.855 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -327.475962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.475962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.482207 (E_RNA) where: Base-Base interactions energy: -210.482 where: short stacking energy: -108.589 Base-Backbone interact. energy: 0.513 local terms energy: -117.513061 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -30.040 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: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -273.147861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.147861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.338020 (E_RNA) where: Base-Base interactions energy: -171.840 where: short stacking energy: -101.394 Base-Backbone interact. energy: -0.021 local terms energy: -101.476770 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -25.150 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: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -270.092565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.092565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.277216 (E_RNA) where: Base-Base interactions energy: -167.779 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.047 local terms energy: -102.451064 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -256.732591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.732591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.793092 (E_RNA) where: Base-Base interactions energy: -163.971 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.079 local terms energy: -92.742385 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -24.404 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -270.394177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.394177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.536833 (E_RNA) where: Base-Base interactions energy: -166.845 where: short stacking energy: -104.058 Base-Backbone interact. energy: -0.042 local terms energy: -103.650163 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -29.809 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: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -233.825392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.825392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.029699 (E_RNA) where: Base-Base interactions energy: -139.938 where: short stacking energy: -77.649 Base-Backbone interact. energy: -0.258 local terms energy: -93.833947 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -21.072 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -235.408358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.408358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.507167 (E_RNA) where: Base-Base interactions energy: -145.117 where: short stacking energy: -84.384 Base-Backbone interact. energy: -0.442 local terms energy: -89.947639 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -216.922093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.922093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.215679 (E_RNA) where: Base-Base interactions energy: -135.603 where: short stacking energy: -73.688 Base-Backbone interact. energy: -0.347 local terms energy: -81.265839 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -208.753629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.753629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.981504 (E_RNA) where: Base-Base interactions energy: -136.864 where: short stacking energy: -78.097 Base-Backbone interact. energy: -0.412 local terms energy: -72.705699 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -157.847579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.847579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.353441 (E_RNA) where: Base-Base interactions energy: -89.951 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.543 local terms energy: -70.859426 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -325.308822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.308822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.431675 (E_RNA) where: Base-Base interactions energy: -215.474 where: short stacking energy: -110.285 Base-Backbone interact. energy: -2.340 local terms energy: -107.618252 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -274.774718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.774718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.044151 (E_RNA) where: Base-Base interactions energy: -169.816 where: short stacking energy: -101.404 Base-Backbone interact. energy: -2.001 local terms energy: -103.227138 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -24.045 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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -287.152384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.152384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.223471 (E_RNA) where: Base-Base interactions energy: -183.122 where: short stacking energy: -105.826 Base-Backbone interact. energy: -0.012 local terms energy: -104.089381 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -25.339 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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -257.488932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.488932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.640918 (E_RNA) where: Base-Base interactions energy: -154.850 where: short stacking energy: -97.223 Base-Backbone interact. energy: -0.513 local terms energy: -102.277585 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -259.947973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.947973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.155040 (E_RNA) where: Base-Base interactions energy: -162.124 where: short stacking energy: -90.582 Base-Backbone interact. energy: -0.119 local terms energy: -97.912649 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -22.123 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: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -242.327456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.327456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.914294 (E_RNA) where: Base-Base interactions energy: -154.278 where: short stacking energy: -92.137 Base-Backbone interact. energy: -0.633 local terms energy: -88.003146 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -17.597 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: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -251.832555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.832555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.854084 (E_RNA) where: Base-Base interactions energy: -151.762 where: short stacking energy: -91.133 Base-Backbone interact. energy: -1.556 local terms energy: -98.535919 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -206.696863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.696863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.696863 (E_RNA) where: Base-Base interactions energy: -125.248 where: short stacking energy: -61.507 Base-Backbone interact. energy: 2.109 local terms energy: -83.557397 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -12.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -211.129766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.129766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.238131 (E_RNA) where: Base-Base interactions energy: -129.586 where: short stacking energy: -68.065 Base-Backbone interact. energy: -0.090 local terms energy: -81.561704 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -168.237592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.237592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.593376 (E_RNA) where: Base-Base interactions energy: -102.329 where: short stacking energy: -63.759 Base-Backbone interact. energy: -0.028 local terms energy: -68.236368 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -326.630210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.630210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.752119 (E_RNA) where: Base-Base interactions energy: -226.635 where: short stacking energy: -110.000 Base-Backbone interact. energy: -1.203 local terms energy: -98.914071 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -24.116 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: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -275.763619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.763619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.821775 (E_RNA) where: Base-Base interactions energy: -177.585 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.128 local terms energy: -98.108309 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -268.500354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.500354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.599937 (E_RNA) where: Base-Base interactions energy: -173.533 where: short stacking energy: -103.503 Base-Backbone interact. energy: -0.219 local terms energy: -94.848077 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -263.571909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.571909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.571909 (E_RNA) where: Base-Base interactions energy: -163.537 where: short stacking energy: -95.581 Base-Backbone interact. energy: -0.096 local terms energy: -99.938304 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -248.580341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.580341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.847812 (E_RNA) where: Base-Base interactions energy: -154.127 where: short stacking energy: -89.710 Base-Backbone interact. energy: -0.120 local terms energy: -94.600935 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -21.826 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -223.501022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.501022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.738166 (E_RNA) where: Base-Base interactions energy: -143.091 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.577 local terms energy: -80.069691 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -222.338669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.338669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.405644 (E_RNA) where: Base-Base interactions energy: -136.703 where: short stacking energy: -72.752 Base-Backbone interact. energy: 0.047 local terms energy: -85.749863 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -16.595 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: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -217.214813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.214813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.378497 (E_RNA) where: Base-Base interactions energy: -136.769 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.360 local terms energy: -80.249121 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -206.286613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.286613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.602645 (E_RNA) where: Base-Base interactions energy: -132.566 where: short stacking energy: -71.554 Base-Backbone interact. energy: -0.642 local terms energy: -73.393990 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -11.881 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -178.035020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.035020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.425092 (E_RNA) where: Base-Base interactions energy: -113.122 where: short stacking energy: -59.293 Base-Backbone interact. energy: -0.226 local terms energy: -69.076838 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -323.898996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.898996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.939798 (E_RNA) where: Base-Base interactions energy: -222.307 where: short stacking energy: -106.858 Base-Backbone interact. energy: 2.429 local terms energy: -104.061704 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -282.813904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.813904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.941992 (E_RNA) where: Base-Base interactions energy: -177.566 where: short stacking energy: -111.002 Base-Backbone interact. energy: 0.198 local terms energy: -105.574010 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -27.070 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -277.395131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.395131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.810846 (E_RNA) where: Base-Base interactions energy: -168.024 where: short stacking energy: -95.809 Base-Backbone interact. energy: -0.202 local terms energy: -109.584834 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -30.749 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: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -250.333626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.333626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.461375 (E_RNA) where: Base-Base interactions energy: -154.494 where: short stacking energy: -92.988 Base-Backbone interact. energy: -0.001 local terms energy: -95.966760 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -20.514 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: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -254.284062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.284062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.434045 (E_RNA) where: Base-Base interactions energy: -161.600 where: short stacking energy: -96.025 Base-Backbone interact. energy: -0.028 local terms energy: -92.805413 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -241.169241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.169241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.725523 (E_RNA) where: Base-Base interactions energy: -146.664 where: short stacking energy: -76.290 Base-Backbone interact. energy: -0.633 local terms energy: -94.428329 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -231.390358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.390358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.610966 (E_RNA) where: Base-Base interactions energy: -142.538 where: short stacking energy: -90.452 Base-Backbone interact. energy: 1.665 local terms energy: -90.737625 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -20.023 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: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -227.570990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.570990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.782867 (E_RNA) where: Base-Base interactions energy: -151.341 where: short stacking energy: -82.856 Base-Backbone interact. energy: -0.664 local terms energy: -75.777302 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -18.678 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: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -222.808097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.808097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.938952 (E_RNA) where: Base-Base interactions energy: -139.189 where: short stacking energy: -75.821 Base-Backbone interact. energy: 1.325 local terms energy: -85.075436 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -195.599132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.599132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.825968 (E_RNA) where: Base-Base interactions energy: -119.714 where: short stacking energy: -72.989 Base-Backbone interact. energy: -0.074 local terms energy: -76.038016 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -7.261 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -18.747 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: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -314.375139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.375139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.431066 (E_RNA) where: Base-Base interactions energy: -215.198 where: short stacking energy: -103.202 Base-Backbone interact. energy: -1.527 local terms energy: -97.706235 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -24.986 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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -274.768955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.768955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.927857 (E_RNA) where: Base-Base interactions energy: -162.891 where: short stacking energy: -99.375 Base-Backbone interact. energy: -0.211 local terms energy: -111.825451 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -26.819 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: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -270.702339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.702339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.702339 (E_RNA) where: Base-Base interactions energy: -165.735 where: short stacking energy: -105.260 Base-Backbone interact. energy: -0.001 local terms energy: -104.966152 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -276.757945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.757945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.097131 (E_RNA) where: Base-Base interactions energy: -168.764 where: short stacking energy: -106.021 Base-Backbone interact. energy: -0.003 local terms energy: -108.330672 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -31.012 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: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -257.461828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.461828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.473958 (E_RNA) where: Base-Base interactions energy: -164.019 where: short stacking energy: -91.604 Base-Backbone interact. energy: -1.902 local terms energy: -91.553003 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -25.416 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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -262.610354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.610354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.610354 (E_RNA) where: Base-Base interactions energy: -159.649 where: short stacking energy: -90.471 Base-Backbone interact. energy: -0.096 local terms energy: -102.864442 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -21.777 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: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -236.962947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.962947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.296277 (E_RNA) where: Base-Base interactions energy: -139.603 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.706 local terms energy: -96.986936 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -22.781 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -229.369041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.369041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.455643 (E_RNA) where: Base-Base interactions energy: -142.992 where: short stacking energy: -78.415 Base-Backbone interact. energy: -1.310 local terms energy: -85.153491 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -214.941220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.941220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.084563 (E_RNA) where: Base-Base interactions energy: -133.112 where: short stacking energy: -82.584 Base-Backbone interact. energy: -0.083 local terms energy: -81.889603 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -190.552782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.552782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.650927 (E_RNA) where: Base-Base interactions energy: -116.131 where: short stacking energy: -64.732 Base-Backbone interact. energy: -0.178 local terms energy: -74.342003 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -321.916817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.916817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.043096 (E_RNA) where: Base-Base interactions energy: -219.116 where: short stacking energy: -102.375 Base-Backbone interact. energy: -1.423 local terms energy: -101.503890 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -24.529 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: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -278.410850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.410850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.527945 (E_RNA) where: Base-Base interactions energy: -173.699 where: short stacking energy: -111.421 Base-Backbone interact. energy: -0.012 local terms energy: -104.817612 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -28.378 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: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -259.747928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.747928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.781936 (E_RNA) where: Base-Base interactions energy: -165.388 where: short stacking energy: -96.421 Base-Backbone interact. energy: 0.827 local terms energy: -95.220633 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -245.602827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.602827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.840595 (E_RNA) where: Base-Base interactions energy: -161.834 where: short stacking energy: -86.192 Base-Backbone interact. energy: -0.588 local terms energy: -83.418483 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -20.529 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: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -252.620576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.620576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.719092 (E_RNA) where: Base-Base interactions energy: -158.106 where: short stacking energy: -92.354 Base-Backbone interact. energy: -0.203 local terms energy: -94.410245 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -23.994 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: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -241.446963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.446963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.595679 (E_RNA) where: Base-Base interactions energy: -151.847 where: short stacking energy: -94.120 Base-Backbone interact. energy: -0.330 local terms energy: -89.419108 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -22.983 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: 283 Temperature: 1.200000 Total energy: -221.756854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.756854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.914002 (E_RNA) where: Base-Base interactions energy: -138.413 where: short stacking energy: -68.159 Base-Backbone interact. energy: -0.098 local terms energy: -83.403046 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -18.699 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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -215.540580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.540580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.604043 (E_RNA) where: Base-Base interactions energy: -146.615 where: short stacking energy: -81.802 Base-Backbone interact. energy: -0.207 local terms energy: -68.781817 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -205.540895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.540895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.978325 (E_RNA) where: Base-Base interactions energy: -121.384 where: short stacking energy: -63.934 Base-Backbone interact. energy: -0.058 local terms energy: -84.536043 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -10.987 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -179.371766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.371766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.158634 (E_RNA) where: Base-Base interactions energy: -100.097 where: short stacking energy: -58.707 Base-Backbone interact. energy: -0.656 local terms energy: -79.405339 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -325.091662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.091662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.114322 (E_RNA) where: Base-Base interactions energy: -219.627 where: short stacking energy: -101.301 Base-Backbone interact. energy: -1.940 local terms energy: -103.547033 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -27.119 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -267.026871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.026871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.026871 (E_RNA) where: Base-Base interactions energy: -166.818 where: short stacking energy: -98.098 Base-Backbone interact. energy: -0.295 local terms energy: -99.914277 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -264.120899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.120899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.201047 (E_RNA) where: Base-Base interactions energy: -164.332 where: short stacking energy: -103.485 Base-Backbone interact. energy: -0.006 local terms energy: -99.863502 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -252.277867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.277867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.372209 (E_RNA) where: Base-Base interactions energy: -160.365 where: short stacking energy: -87.667 Base-Backbone interact. energy: -0.938 local terms energy: -91.068774 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -253.686486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.686486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.867191 (E_RNA) where: Base-Base interactions energy: -159.269 where: short stacking energy: -94.231 Base-Backbone interact. energy: -1.505 local terms energy: -93.093105 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -14.689 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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -235.556334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.556334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.871915 (E_RNA) where: Base-Base interactions energy: -151.967 where: short stacking energy: -86.883 Base-Backbone interact. energy: 0.920 local terms energy: -84.825042 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -20.153 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: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -236.568564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.568564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.652308 (E_RNA) where: Base-Base interactions energy: -150.730 where: short stacking energy: -87.161 Base-Backbone interact. energy: -0.113 local terms energy: -85.808711 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -220.464668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.464668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.195462 (E_RNA) where: Base-Base interactions energy: -138.560 where: short stacking energy: -75.134 Base-Backbone interact. energy: 0.987 local terms energy: -83.622181 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -9.382 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -200.738564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.738564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.371991 (E_RNA) where: Base-Base interactions energy: -129.549 where: short stacking energy: -68.161 Base-Backbone interact. energy: -1.692 local terms energy: -72.131419 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -205.866257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.866257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.970089 (E_RNA) where: Base-Base interactions energy: -123.469 where: short stacking energy: -72.757 Base-Backbone interact. energy: -0.490 local terms energy: -82.011306 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -329.073612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.073612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.174401 (E_RNA) where: Base-Base interactions energy: -231.142 where: short stacking energy: -105.549 Base-Backbone interact. energy: -0.834 local terms energy: -97.198298 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -21.304 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -280.416181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.416181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.444548 (E_RNA) where: Base-Base interactions energy: -171.014 where: short stacking energy: -108.700 Base-Backbone interact. energy: -0.025 local terms energy: -109.405041 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -27.378 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: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -258.189421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.189421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.303249 (E_RNA) where: Base-Base interactions energy: -162.007 where: short stacking energy: -89.423 Base-Backbone interact. energy: -0.247 local terms energy: -96.049485 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -18.345 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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -258.575325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.575325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.575325 (E_RNA) where: Base-Base interactions energy: -161.835 where: short stacking energy: -87.814 Base-Backbone interact. energy: -0.269 local terms energy: -96.471827 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -22.904 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -242.595604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.595604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.823845 (E_RNA) where: Base-Base interactions energy: -161.948 where: short stacking energy: -83.139 Base-Backbone interact. energy: -0.224 local terms energy: -80.651943 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -244.169638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.169638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.234377 (E_RNA) where: Base-Base interactions energy: -153.216 where: short stacking energy: -79.346 Base-Backbone interact. energy: -0.989 local terms energy: -90.029714 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -224.221714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.221714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.321501 (E_RNA) where: Base-Base interactions energy: -143.285 where: short stacking energy: -78.322 Base-Backbone interact. energy: -0.147 local terms energy: -80.889542 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -13.379 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -223.048861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.048861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.141706 (E_RNA) where: Base-Base interactions energy: -150.224 where: short stacking energy: -86.700 Base-Backbone interact. energy: -0.213 local terms energy: -72.704698 where: bonds (distance) C4'-P energy: -9.356 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -199.988428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.988428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.423993 (E_RNA) where: Base-Base interactions energy: -114.121 where: short stacking energy: -57.435 Base-Backbone interact. energy: -0.124 local terms energy: -86.178777 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -17.411 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: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -194.396356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.396356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.396356 (E_RNA) where: Base-Base interactions energy: -124.097 where: short stacking energy: -63.349 Base-Backbone interact. energy: -0.430 local terms energy: -69.870163 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -330.741223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.741223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.921017 (E_RNA) where: Base-Base interactions energy: -224.637 where: short stacking energy: -110.924 Base-Backbone interact. energy: -3.080 local terms energy: -103.203406 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -270.551952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.551952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.668248 (E_RNA) where: Base-Base interactions energy: -171.514 where: short stacking energy: -94.910 Base-Backbone interact. energy: -0.636 local terms energy: -98.518417 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -19.616 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: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -255.482869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.482869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.497510 (E_RNA) where: Base-Base interactions energy: -164.303 where: short stacking energy: -102.085 Base-Backbone interact. energy: -0.068 local terms energy: -91.126371 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -271.940419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.940419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.967717 (E_RNA) where: Base-Base interactions energy: -171.527 where: short stacking energy: -98.768 Base-Backbone interact. energy: -1.212 local terms energy: -99.228596 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -25.965 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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -239.157892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.157892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.157892 (E_RNA) where: Base-Base interactions energy: -151.037 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.175 local terms energy: -87.946001 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -235.266154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.266154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.298611 (E_RNA) where: Base-Base interactions energy: -144.861 where: short stacking energy: -78.379 Base-Backbone interact. energy: -0.530 local terms energy: -89.907418 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -228.896907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.896907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.708675 (E_RNA) where: Base-Base interactions energy: -138.830 where: short stacking energy: -74.245 Base-Backbone interact. energy: -0.530 local terms energy: -90.348369 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -19.267 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: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -221.320307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.320307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.441625 (E_RNA) where: Base-Base interactions energy: -143.625 where: short stacking energy: -72.236 Base-Backbone interact. energy: 0.716 local terms energy: -78.532795 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -14.090 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -209.629687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.629687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.775539 (E_RNA) where: Base-Base interactions energy: -132.471 where: short stacking energy: -76.282 Base-Backbone interact. energy: 0.052 local terms energy: -77.355784 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -14.833 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: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -181.764702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.764702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.609432 (E_RNA) where: Base-Base interactions energy: -109.848 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.144 local terms energy: -74.618270 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -315.906210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.906210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.947099 (E_RNA) where: Base-Base interactions energy: -218.931 where: short stacking energy: -104.470 Base-Backbone interact. energy: 2.769 local terms energy: -99.785552 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -286.816993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.816993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.850075 (E_RNA) where: Base-Base interactions energy: -188.152 where: short stacking energy: -99.312 Base-Backbone interact. energy: 0.190 local terms energy: -98.887839 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -269.326565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.326565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.326565 (E_RNA) where: Base-Base interactions energy: -166.013 where: short stacking energy: -99.741 Base-Backbone interact. energy: -1.252 local terms energy: -102.061608 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -22.845 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: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -252.768583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.768583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.885633 (E_RNA) where: Base-Base interactions energy: -161.042 where: short stacking energy: -91.984 Base-Backbone interact. energy: -0.799 local terms energy: -91.045382 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -21.740 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: 287 Temperature: 1.100000 Total energy: -254.549106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.549106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.602782 (E_RNA) where: Base-Base interactions energy: -161.726 where: short stacking energy: -101.449 Base-Backbone interact. energy: -0.183 local terms energy: -92.694349 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -25.653 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -245.996261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.996261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.247647 (E_RNA) where: Base-Base interactions energy: -153.394 where: short stacking energy: -85.073 Base-Backbone interact. energy: 1.467 local terms energy: -94.320529 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -20.096 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -227.729093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.729093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.851077 (E_RNA) where: Base-Base interactions energy: -151.355 where: short stacking energy: -85.380 Base-Backbone interact. energy: -0.081 local terms energy: -76.414863 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -19.237 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: 287 Temperature: 1.250000 Total energy: -225.329603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.329603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.546531 (E_RNA) where: Base-Base interactions energy: -144.037 where: short stacking energy: -83.107 Base-Backbone interact. energy: -1.012 local terms energy: -80.497298 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -17.535 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: 287 Temperature: 1.300000 Total energy: -214.353928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.353928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.403579 (E_RNA) where: Base-Base interactions energy: -143.700 where: short stacking energy: -80.089 Base-Backbone interact. energy: -0.058 local terms energy: -70.646513 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -183.348371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.348371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.086672 (E_RNA) where: Base-Base interactions energy: -113.917 where: short stacking energy: -64.460 Base-Backbone interact. energy: -0.927 local terms energy: -71.242031 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -324.966020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.966020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.971161 (E_RNA) where: Base-Base interactions energy: -217.996 where: short stacking energy: -96.700 Base-Backbone interact. energy: -2.283 local terms energy: -104.692008 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -289.118844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.118844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.189431 (E_RNA) where: Base-Base interactions energy: -193.526 where: short stacking energy: -108.876 Base-Backbone interact. energy: 0.095 local terms energy: -95.758264 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -262.962942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.962942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.163933 (E_RNA) where: Base-Base interactions energy: -169.926 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.120 local terms energy: -93.118004 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -23.009 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: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -253.366691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.366691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.633780 (E_RNA) where: Base-Base interactions energy: -157.593 where: short stacking energy: -85.683 Base-Backbone interact. energy: -0.593 local terms energy: -95.447649 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -19.477 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: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -250.582667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.582667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.604776 (E_RNA) where: Base-Base interactions energy: -159.971 where: short stacking energy: -84.303 Base-Backbone interact. energy: -1.014 local terms energy: -89.619828 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -237.482852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.482852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.110538 (E_RNA) where: Base-Base interactions energy: -148.149 where: short stacking energy: -82.535 Base-Backbone interact. energy: -0.412 local terms energy: -89.549773 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -18.161 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: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -210.643794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.643794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.905070 (E_RNA) where: Base-Base interactions energy: -133.822 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.207 local terms energy: -76.875372 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -12.593 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: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -208.569438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.569438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.646773 (E_RNA) where: Base-Base interactions energy: -128.363 where: short stacking energy: -68.058 Base-Backbone interact. energy: 0.234 local terms energy: -80.517034 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -205.917679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.917679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.216834 (E_RNA) where: Base-Base interactions energy: -124.161 where: short stacking energy: -74.516 Base-Backbone interact. energy: -0.246 local terms energy: -81.809997 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -197.314017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.314017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.510757 (E_RNA) where: Base-Base interactions energy: -122.364 where: short stacking energy: -67.216 Base-Backbone interact. energy: 3.616 local terms energy: -78.762758 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -322.070727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.070727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.231798 (E_RNA) where: Base-Base interactions energy: -217.269 where: short stacking energy: -102.196 Base-Backbone interact. energy: -0.758 local terms energy: -104.205246 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -280.021912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.021912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.203650 (E_RNA) where: Base-Base interactions energy: -173.583 where: short stacking energy: -105.557 Base-Backbone interact. energy: -0.297 local terms energy: -106.323872 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -26.913 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: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -273.499299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.499299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.539478 (E_RNA) where: Base-Base interactions energy: -169.037 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.099 local terms energy: -104.404242 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -25.569 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: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -253.391404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.391404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.434956 (E_RNA) where: Base-Base interactions energy: -168.112 where: short stacking energy: -84.040 Base-Backbone interact. energy: 0.247 local terms energy: -85.569249 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -17.965 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -241.346235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.346235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.783933 (E_RNA) where: Base-Base interactions energy: -145.234 where: short stacking energy: -76.298 Base-Backbone interact. energy: -0.277 local terms energy: -96.273629 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -19.625 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: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -237.589235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.589235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.641806 (E_RNA) where: Base-Base interactions energy: -156.061 where: short stacking energy: -82.273 Base-Backbone interact. energy: -0.103 local terms energy: -81.477596 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -18.403 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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -212.736486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.736486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.794417 (E_RNA) where: Base-Base interactions energy: -134.256 where: short stacking energy: -69.232 Base-Backbone interact. energy: -0.187 local terms energy: -78.352103 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -12.124 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -216.189332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.189332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.350352 (E_RNA) where: Base-Base interactions energy: -133.231 where: short stacking energy: -75.584 Base-Backbone interact. energy: -0.069 local terms energy: -83.050306 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -18.803 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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -206.871810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.871810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.245835 (E_RNA) where: Base-Base interactions energy: -128.955 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.128 local terms energy: -78.163132 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -14.135 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -191.211898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.211898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.040611 (E_RNA) where: Base-Base interactions energy: -113.965 where: short stacking energy: -64.713 Base-Backbone interact. energy: -0.720 local terms energy: -77.355308 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -328.491272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.491272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.805000 (E_RNA) where: Base-Base interactions energy: -225.598 where: short stacking energy: -108.028 Base-Backbone interact. energy: 0.744 local terms energy: -103.950065 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -271.353893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.353893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.409193 (E_RNA) where: Base-Base interactions energy: -171.967 where: short stacking energy: -100.834 Base-Backbone interact. energy: 0.042 local terms energy: -99.484066 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -266.365613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.365613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.418478 (E_RNA) where: Base-Base interactions energy: -161.467 where: short stacking energy: -94.872 Base-Backbone interact. energy: -1.709 local terms energy: -103.242557 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -268.587541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.587541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.753745 (E_RNA) where: Base-Base interactions energy: -167.540 where: short stacking energy: -104.684 Base-Backbone interact. energy: -1.181 local terms energy: -100.032972 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -23.494 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -250.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.067965 (E_RNA) where: Base-Base interactions energy: -170.855 where: short stacking energy: -84.897 Base-Backbone interact. energy: -0.574 local terms energy: -79.639257 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -14.775 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: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -252.862869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.862869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.326134 (E_RNA) where: Base-Base interactions energy: -161.854 where: short stacking energy: -93.802 Base-Backbone interact. energy: 1.371 local terms energy: -92.843348 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -24.382 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: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -226.738809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.738809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.809879 (E_RNA) where: Base-Base interactions energy: -139.702 where: short stacking energy: -82.788 Base-Backbone interact. energy: -0.028 local terms energy: -87.079966 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -12.014 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: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -228.228001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.228001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.215564 (E_RNA) where: Base-Base interactions energy: -141.312 where: short stacking energy: -76.305 Base-Backbone interact. energy: 0.946 local terms energy: -89.850360 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -215.009239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.009239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.420928 (E_RNA) where: Base-Base interactions energy: -140.904 where: short stacking energy: -87.281 Base-Backbone interact. energy: 0.288 local terms energy: -75.804540 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 1.412 (S_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: 290 Temperature: 1.350000 Total energy: -185.583706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.583706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.882861 (E_RNA) where: Base-Base interactions energy: -121.190 where: short stacking energy: -68.569 Base-Backbone interact. energy: -0.131 local terms energy: -67.561422 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -2.549 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -332.363784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.363784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.398262 (E_RNA) where: Base-Base interactions energy: -220.719 where: short stacking energy: -107.767 Base-Backbone interact. energy: -1.184 local terms energy: -110.495856 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -26.662 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -283.658079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.658079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.715805 (E_RNA) where: Base-Base interactions energy: -170.394 where: short stacking energy: -107.226 Base-Backbone interact. energy: -2.822 local terms energy: -110.499749 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -28.708 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: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -266.956766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.956766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.029551 (E_RNA) where: Base-Base interactions energy: -165.634 where: short stacking energy: -92.001 Base-Backbone interact. energy: -0.629 local terms energy: -100.766671 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -22.515 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -255.460956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.460956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.465774 (E_RNA) where: Base-Base interactions energy: -155.220 where: short stacking energy: -89.329 Base-Backbone interact. energy: -0.284 local terms energy: -99.962054 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -261.147047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.147047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.183817 (E_RNA) where: Base-Base interactions energy: -168.416 where: short stacking energy: -98.168 Base-Backbone interact. energy: -0.136 local terms energy: -92.632280 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -241.507122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.507122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.533694 (E_RNA) where: Base-Base interactions energy: -155.799 where: short stacking energy: -91.008 Base-Backbone interact. energy: -0.182 local terms energy: -85.552491 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -231.001112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.001112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.160503 (E_RNA) where: Base-Base interactions energy: -146.094 where: short stacking energy: -86.027 Base-Backbone interact. energy: -0.021 local terms energy: -85.045804 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -19.777 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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -236.169913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.169913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.271211 (E_RNA) where: Base-Base interactions energy: -142.816 where: short stacking energy: -85.320 Base-Backbone interact. energy: -0.925 local terms energy: -92.530228 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -23.518 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: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -220.900681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.900681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.073719 (E_RNA) where: Base-Base interactions energy: -147.458 where: short stacking energy: -80.507 Base-Backbone interact. energy: -0.093 local terms energy: -73.522598 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -221.428901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.428901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.628604 (E_RNA) where: Base-Base interactions energy: -138.457 where: short stacking energy: -81.417 Base-Backbone interact. energy: -0.003 local terms energy: -83.168038 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -17.876 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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -285.157283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.157283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.168413 (E_RNA) where: Base-Base interactions energy: -175.489 where: short stacking energy: -105.770 Base-Backbone interact. energy: -0.129 local terms energy: -109.550673 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -324.812036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.812036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.849444 (E_RNA) where: Base-Base interactions energy: -213.048 where: short stacking energy: -107.731 Base-Backbone interact. energy: -1.451 local terms energy: -110.350814 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -267.233056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.233056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.334877 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -93.511 Base-Backbone interact. energy: 0.219 local terms energy: -103.356648 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -253.599136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.599136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.609736 (E_RNA) where: Base-Base interactions energy: -171.525 where: short stacking energy: -78.786 Base-Backbone interact. energy: -0.100 local terms energy: -81.985446 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -12.922 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: 292 Temperature: 1.100000 Total energy: -237.707408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.707408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.357869 (E_RNA) where: Base-Base interactions energy: -146.674 where: short stacking energy: -82.251 Base-Backbone interact. energy: -0.343 local terms energy: -91.340380 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -16.649 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: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -254.574454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.574454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.998571 (E_RNA) where: Base-Base interactions energy: -163.549 where: short stacking energy: -88.807 Base-Backbone interact. energy: -0.312 local terms energy: -91.137686 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -24.251 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: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -227.378440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.378440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.524112 (E_RNA) where: Base-Base interactions energy: -139.307 where: short stacking energy: -72.641 Base-Backbone interact. energy: -0.002 local terms energy: -88.214410 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -221.396297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.396297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.735667 (E_RNA) where: Base-Base interactions energy: -134.179 where: short stacking energy: -76.501 Base-Backbone interact. energy: 0.063 local terms energy: -87.619196 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -20.504 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: 292 Temperature: 1.300000 Total energy: -195.060295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.060295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.273884 (E_RNA) where: Base-Base interactions energy: -117.198 where: short stacking energy: -58.321 Base-Backbone interact. energy: -0.553 local terms energy: -77.522482 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -8.897 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: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -184.425975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.425975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.652521 (E_RNA) where: Base-Base interactions energy: -113.037 where: short stacking energy: -56.725 Base-Backbone interact. energy: 0.020 local terms energy: -71.635801 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -280.670938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.670938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.750164 (E_RNA) where: Base-Base interactions energy: -176.857 where: short stacking energy: -106.769 Base-Backbone interact. energy: -0.493 local terms energy: -103.399564 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -324.798560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.798560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.798560 (E_RNA) where: Base-Base interactions energy: -223.297 where: short stacking energy: -107.530 Base-Backbone interact. energy: -0.521 local terms energy: -100.980555 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -261.843826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.843826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.008160 (E_RNA) where: Base-Base interactions energy: -168.950 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.005 local terms energy: -93.052990 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -24.750 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -265.705522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.705522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.798506 (E_RNA) where: Base-Base interactions energy: -162.143 where: short stacking energy: -96.417 Base-Backbone interact. energy: -0.455 local terms energy: -103.201209 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -23.781 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: 293 Temperature: 1.100000 Total energy: -236.395659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.395659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.511266 (E_RNA) where: Base-Base interactions energy: -142.344 where: short stacking energy: -67.468 Base-Backbone interact. energy: 0.398 local terms energy: -94.565619 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -13.444 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -239.429541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.429541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.429541 (E_RNA) where: Base-Base interactions energy: -153.046 where: short stacking energy: -84.007 Base-Backbone interact. energy: -0.383 local terms energy: -86.000719 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -216.427110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.427110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.031131 (E_RNA) where: Base-Base interactions energy: -129.181 where: short stacking energy: -73.306 Base-Backbone interact. energy: -0.020 local terms energy: -87.830007 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -16.749 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: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -227.734987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.734987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.034417 (E_RNA) where: Base-Base interactions energy: -136.761 where: short stacking energy: -82.491 Base-Backbone interact. energy: -0.115 local terms energy: -91.159250 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -19.835 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: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -190.697402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.697402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.196307 (E_RNA) where: Base-Base interactions energy: -124.458 where: short stacking energy: -69.324 Base-Backbone interact. energy: -0.526 local terms energy: -67.211518 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -196.582649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.582649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.618927 (E_RNA) where: Base-Base interactions energy: -126.395 where: short stacking energy: -57.758 Base-Backbone interact. energy: 0.411 local terms energy: -70.635309 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -333.542924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.542924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.588524 (E_RNA) where: Base-Base interactions energy: -225.272 where: short stacking energy: -112.876 Base-Backbone interact. energy: -3.032 local terms energy: -105.284680 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -269.530074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.530074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.635474 (E_RNA) where: Base-Base interactions energy: -166.573 where: short stacking energy: -99.600 Base-Backbone interact. energy: -0.419 local terms energy: -102.643711 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -23.272 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -268.821487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.821487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.821487 (E_RNA) where: Base-Base interactions energy: -179.092 where: short stacking energy: -90.756 Base-Backbone interact. energy: -0.365 local terms energy: -89.364523 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -22.613 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: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -260.488444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.488444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586960 (E_RNA) where: Base-Base interactions energy: -160.183 where: short stacking energy: -98.560 Base-Backbone interact. energy: -0.004 local terms energy: -100.399873 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -265.405526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.405526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.587956 (E_RNA) where: Base-Base interactions energy: -162.719 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.115 local terms energy: -102.754163 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -249.895920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.895920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.066897 (E_RNA) where: Base-Base interactions energy: -160.827 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.494 local terms energy: -88.745943 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -20.845 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: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -224.351641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.351641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.570037 (E_RNA) where: Base-Base interactions energy: -138.424 where: short stacking energy: -83.315 Base-Backbone interact. energy: 0.177 local terms energy: -86.322645 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -220.356243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.356243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.552385 (E_RNA) where: Base-Base interactions energy: -141.279 where: short stacking energy: -83.676 Base-Backbone interact. energy: -0.822 local terms energy: -78.451638 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -20.274 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: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -210.457045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.548607 (E_RNA) where: Base-Base interactions energy: -132.629 where: short stacking energy: -69.753 Base-Backbone interact. energy: -0.826 local terms energy: -77.093196 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -10.386 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: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -206.314697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.314697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.603248 (E_RNA) where: Base-Base interactions energy: -132.066 where: short stacking energy: -78.472 Base-Backbone interact. energy: -0.437 local terms energy: -75.100577 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -322.940964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.940964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.185514 (E_RNA) where: Base-Base interactions energy: -213.770 where: short stacking energy: -104.985 Base-Backbone interact. energy: -0.812 local terms energy: -108.603960 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -27.838 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -267.640360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.640360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.640360 (E_RNA) where: Base-Base interactions energy: -170.911 where: short stacking energy: -100.971 Base-Backbone interact. energy: -0.074 local terms energy: -96.654950 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -279.697152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.697152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.712544 (E_RNA) where: Base-Base interactions energy: -172.604 where: short stacking energy: -106.124 Base-Backbone interact. energy: -0.168 local terms energy: -106.940491 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -259.965176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.965176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.012015 (E_RNA) where: Base-Base interactions energy: -159.546 where: short stacking energy: -100.582 Base-Backbone interact. energy: -0.175 local terms energy: -100.290321 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -254.099364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.099364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.219451 (E_RNA) where: Base-Base interactions energy: -154.292 where: short stacking energy: -93.212 Base-Backbone interact. energy: -0.010 local terms energy: -99.916493 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -224.322725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.322725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.404699 (E_RNA) where: Base-Base interactions energy: -141.099 where: short stacking energy: -75.571 Base-Backbone interact. energy: -0.052 local terms energy: -83.253201 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -13.938 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -224.436454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.436454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.976900 (E_RNA) where: Base-Base interactions energy: -142.494 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.320 local terms energy: -82.162510 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -218.789715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.789715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.830567 (E_RNA) where: Base-Base interactions energy: -133.155 where: short stacking energy: -74.011 Base-Backbone interact. energy: -0.259 local terms energy: -85.416256 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -20.181 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: 295 Temperature: 1.300000 Total energy: -213.419263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.419263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.980705 (E_RNA) where: Base-Base interactions energy: -126.777 where: short stacking energy: -80.593 Base-Backbone interact. energy: -0.273 local terms energy: -86.930689 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -19.624 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: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -216.517820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.517820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.554558 (E_RNA) where: Base-Base interactions energy: -137.782 where: short stacking energy: -75.458 Base-Backbone interact. energy: -0.669 local terms energy: -78.103356 where: bonds (distance) C4'-P energy: -8.718 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -18.939 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: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -325.463305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.463305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.514319 (E_RNA) where: Base-Base interactions energy: -219.570 where: short stacking energy: -111.066 Base-Backbone interact. energy: -1.215 local terms energy: -104.729528 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -276.460018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.460018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.558987 (E_RNA) where: Base-Base interactions energy: -175.792 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.008 local terms energy: -100.758816 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -23.521 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: 296 Temperature: 1.000000 Total energy: -276.913445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.913445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.015974 (E_RNA) where: Base-Base interactions energy: -169.334 where: short stacking energy: -98.049 Base-Backbone interact. energy: -0.232 local terms energy: -107.449776 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -253.906981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.906981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.947467 (E_RNA) where: Base-Base interactions energy: -156.899 where: short stacking energy: -94.590 Base-Backbone interact. energy: -0.818 local terms energy: -96.230060 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -254.150608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.150608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.242776 (E_RNA) where: Base-Base interactions energy: -155.218 where: short stacking energy: -92.570 Base-Backbone interact. energy: -0.170 local terms energy: -98.855586 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -26.838 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: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -238.875208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.875208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.961479 (E_RNA) where: Base-Base interactions energy: -153.491 where: short stacking energy: -75.863 Base-Backbone interact. energy: -0.181 local terms energy: -85.290136 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -16.388 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: 296 Temperature: 1.200000 Total energy: -233.834000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.834000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.942852 (E_RNA) where: Base-Base interactions energy: -139.572 where: short stacking energy: -72.760 Base-Backbone interact. energy: -0.117 local terms energy: -94.254143 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -194.810806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.810806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.626290 (E_RNA) where: Base-Base interactions energy: -110.719 where: short stacking energy: -64.185 Base-Backbone interact. energy: -0.216 local terms energy: -85.691031 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -212.608796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.608796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.760778 (E_RNA) where: Base-Base interactions energy: -129.703 where: short stacking energy: -77.329 Base-Backbone interact. energy: 0.036 local terms energy: -83.093953 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -15.242 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: 296 Temperature: 1.350000 Total energy: -169.998777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.998777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.812481 (E_RNA) where: Base-Base interactions energy: -100.575 where: short stacking energy: -64.201 Base-Backbone interact. energy: -0.136 local terms energy: -72.101586 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -12.983 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -323.701009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.701009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.706900 (E_RNA) where: Base-Base interactions energy: -213.583 where: short stacking energy: -112.728 Base-Backbone interact. energy: -1.342 local terms energy: -108.782234 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -285.715898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.715898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.735696 (E_RNA) where: Base-Base interactions energy: -178.428 where: short stacking energy: -111.011 Base-Backbone interact. energy: -0.047 local terms energy: -107.261010 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -274.594217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.594217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.731169 (E_RNA) where: Base-Base interactions energy: -168.652 where: short stacking energy: -103.242 Base-Backbone interact. energy: -0.589 local terms energy: -105.490136 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -28.525 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -250.667627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.667627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.126706 (E_RNA) where: Base-Base interactions energy: -163.171 where: short stacking energy: -99.392 Base-Backbone interact. energy: -0.313 local terms energy: -87.642424 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -25.041 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -252.233092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.233092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.421806 (E_RNA) where: Base-Base interactions energy: -151.716 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.049 local terms energy: -100.656644 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -21.236 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -231.341347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.341347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.995093 (E_RNA) where: Base-Base interactions energy: -143.771 where: short stacking energy: -77.558 Base-Backbone interact. energy: -0.113 local terms energy: -88.111008 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -12.127 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: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -248.952884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.952884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.290814 (E_RNA) where: Base-Base interactions energy: -155.560 where: short stacking energy: -80.776 Base-Backbone interact. energy: -0.165 local terms energy: -93.565342 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -18.658 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: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -218.872832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.872832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.972789 (E_RNA) where: Base-Base interactions energy: -146.769 where: short stacking energy: -71.285 Base-Backbone interact. energy: -0.357 local terms energy: -71.846875 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -8.111 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: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -236.299811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.299811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.457499 (E_RNA) where: Base-Base interactions energy: -139.287 where: short stacking energy: -83.760 Base-Backbone interact. energy: -0.430 local terms energy: -96.740591 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -198.326577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.326577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.776335 (E_RNA) where: Base-Base interactions energy: -119.894 where: short stacking energy: -66.997 Base-Backbone interact. energy: 0.366 local terms energy: -81.248584 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -287.664232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.664232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.664232 (E_RNA) where: Base-Base interactions energy: -173.846 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.434 local terms energy: -113.384664 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -316.311204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.311204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.347800 (E_RNA) where: Base-Base interactions energy: -207.924 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.772 local terms energy: -107.651394 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -30.513 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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -278.159110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.159110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.159110 (E_RNA) where: Base-Base interactions energy: -179.578 where: short stacking energy: -102.243 Base-Backbone interact. energy: -0.422 local terms energy: -98.158214 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -25.470 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: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -253.095187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.095187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.588161 (E_RNA) where: Base-Base interactions energy: -149.801 where: short stacking energy: -97.428 Base-Backbone interact. energy: -1.360 local terms energy: -102.427447 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -20.819 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: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -250.666061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.666061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.992040 (E_RNA) where: Base-Base interactions energy: -144.643 where: short stacking energy: -78.616 Base-Backbone interact. energy: -0.106 local terms energy: -106.242587 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -22.882 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -241.764192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.764192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.863116 (E_RNA) where: Base-Base interactions energy: -143.445 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.007 local terms energy: -98.411806 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -22.787 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: 298 Temperature: 1.200000 Total energy: -224.132816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.132816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.518180 (E_RNA) where: Base-Base interactions energy: -142.399 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.296 local terms energy: -81.822796 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -17.533 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: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -222.957923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.957923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.171033 (E_RNA) where: Base-Base interactions energy: -139.442 where: short stacking energy: -69.980 Base-Backbone interact. energy: -0.623 local terms energy: -83.106031 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -227.201424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.201424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.240620 (E_RNA) where: Base-Base interactions energy: -143.351 where: short stacking energy: -78.650 Base-Backbone interact. energy: -0.487 local terms energy: -83.402572 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -15.555 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: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -206.426635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.426635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.808797 (E_RNA) where: Base-Base interactions energy: -131.237 where: short stacking energy: -70.542 Base-Backbone interact. energy: -0.104 local terms energy: -75.466894 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -15.534 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: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -289.546735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.546735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.645041 (E_RNA) where: Base-Base interactions energy: -180.584 where: short stacking energy: -105.761 Base-Backbone interact. energy: -1.447 local terms energy: -107.614574 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -327.400705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.400705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.471480 (E_RNA) where: Base-Base interactions energy: -217.687 where: short stacking energy: -121.056 Base-Backbone interact. energy: -1.092 local terms energy: -108.692953 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -268.995864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.995864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.055988 (E_RNA) where: Base-Base interactions energy: -172.727 where: short stacking energy: -99.886 Base-Backbone interact. energy: -1.169 local terms energy: -95.160124 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -255.880472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.880472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.904013 (E_RNA) where: Base-Base interactions energy: -161.823 where: short stacking energy: -94.630 Base-Backbone interact. energy: 1.715 local terms energy: -95.795402 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -247.308130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.308130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.888223 (E_RNA) where: Base-Base interactions energy: -157.101 where: short stacking energy: -91.841 Base-Backbone interact. energy: -0.824 local terms energy: -90.963146 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -239.286131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.286131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.497332 (E_RNA) where: Base-Base interactions energy: -150.077 where: short stacking energy: -78.435 Base-Backbone interact. energy: -0.565 local terms energy: -88.855501 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -19.109 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: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -231.725220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.725220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.925592 (E_RNA) where: Base-Base interactions energy: -145.909 where: short stacking energy: -80.773 Base-Backbone interact. energy: -0.916 local terms energy: -85.100795 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -23.026 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -200.195837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.195837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.265155 (E_RNA) where: Base-Base interactions energy: -123.034 where: short stacking energy: -60.960 Base-Backbone interact. energy: -0.395 local terms energy: -76.835409 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -6.557 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: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -212.546119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.546119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.091756 (E_RNA) where: Base-Base interactions energy: -136.160 where: short stacking energy: -66.085 Base-Backbone interact. energy: -0.503 local terms energy: -76.428873 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -9.632 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: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -192.868117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.868117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.508363 (E_RNA) where: Base-Base interactions energy: -117.395 where: short stacking energy: -66.865 Base-Backbone interact. energy: -0.159 local terms energy: -75.955183 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -15.265 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: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -327.302269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.302269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.462519 (E_RNA) where: Base-Base interactions energy: -216.493 where: short stacking energy: -114.680 Base-Backbone interact. energy: -1.090 local terms energy: -109.879066 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -29.303 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -289.841789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.841789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.866271 (E_RNA) where: Base-Base interactions energy: -181.252 where: short stacking energy: -116.922 Base-Backbone interact. energy: -0.001 local terms energy: -108.612535 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -280.507063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.507063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.597322 (E_RNA) where: Base-Base interactions energy: -183.481 where: short stacking energy: -108.906 Base-Backbone interact. energy: -0.213 local terms energy: -96.903656 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -252.777103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.777103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.878235 (E_RNA) where: Base-Base interactions energy: -159.465 where: short stacking energy: -97.063 Base-Backbone interact. energy: -0.758 local terms energy: -92.655504 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -17.823 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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -235.041685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.041685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.602620 (E_RNA) where: Base-Base interactions energy: -139.403 where: short stacking energy: -79.234 Base-Backbone interact. energy: -0.128 local terms energy: -96.071289 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -19.583 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: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -242.055599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.055599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.156345 (E_RNA) where: Base-Base interactions energy: -147.487 where: short stacking energy: -83.394 Base-Backbone interact. energy: -0.144 local terms energy: -94.525428 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -19.220 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: 300 Temperature: 1.200000 Total energy: -230.911141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.911141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.494172 (E_RNA) where: Base-Base interactions energy: -130.796 where: short stacking energy: -81.482 Base-Backbone interact. energy: -0.320 local terms energy: -100.378248 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -24.534 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -218.203884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.203884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.314660 (E_RNA) where: Base-Base interactions energy: -132.010 where: short stacking energy: -77.934 Base-Backbone interact. energy: -0.092 local terms energy: -87.212337 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -198.913115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.913115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.551609 (E_RNA) where: Base-Base interactions energy: -117.593 where: short stacking energy: -63.850 Base-Backbone interact. energy: -1.115 local terms energy: -80.844175 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -11.056 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: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -192.096590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.096590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.518159 (E_RNA) where: Base-Base interactions energy: -115.241 where: short stacking energy: -64.172 Base-Backbone interact. energy: 0.108 local terms energy: -77.385587 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -16.354 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: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -327.882180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.882180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.903987 (E_RNA) where: Base-Base interactions energy: -215.474 where: short stacking energy: -114.626 Base-Backbone interact. energy: -0.140 local terms energy: -112.290250 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -290.926619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.926619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.986283 (E_RNA) where: Base-Base interactions energy: -177.334 where: short stacking energy: -111.432 Base-Backbone interact. energy: -0.165 local terms energy: -113.487841 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -33.561 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -265.621362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.621362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.621362 (E_RNA) where: Base-Base interactions energy: -169.834 where: short stacking energy: -92.655 Base-Backbone interact. energy: -0.926 local terms energy: -94.861321 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -258.870509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.870509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.022773 (E_RNA) where: Base-Base interactions energy: -162.809 where: short stacking energy: -98.701 Base-Backbone interact. energy: -0.593 local terms energy: -95.620108 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -250.350729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.350729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.499152 (E_RNA) where: Base-Base interactions energy: -152.060 where: short stacking energy: -97.964 Base-Backbone interact. energy: -0.413 local terms energy: -98.026084 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -26.306 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: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -232.587535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.587535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.716875 (E_RNA) where: Base-Base interactions energy: -142.103 where: short stacking energy: -82.138 Base-Backbone interact. energy: -0.059 local terms energy: -90.554969 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -18.454 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: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -231.585339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.585339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.792045 (E_RNA) where: Base-Base interactions energy: -138.241 where: short stacking energy: -72.719 Base-Backbone interact. energy: -0.201 local terms energy: -93.350009 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -19.281 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: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -211.456861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.456861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.468187 (E_RNA) where: Base-Base interactions energy: -143.949 where: short stacking energy: -71.469 Base-Backbone interact. energy: -0.879 local terms energy: -66.640244 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -8.082 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: 301 Temperature: 1.300000 Total energy: -189.481141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.481141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.416730 (E_RNA) where: Base-Base interactions energy: -116.414 where: short stacking energy: -62.071 Base-Backbone interact. energy: -0.057 local terms energy: -76.945622 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -187.815687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.815687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.937346 (E_RNA) where: Base-Base interactions energy: -119.297 where: short stacking energy: -67.397 Base-Backbone interact. energy: -0.088 local terms energy: -68.551862 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -12.504 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: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -323.648347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.648347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.754560 (E_RNA) where: Base-Base interactions energy: -217.166 where: short stacking energy: -104.066 Base-Backbone interact. energy: -1.791 local terms energy: -104.796883 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -28.964 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -285.384203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.384203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.481460 (E_RNA) where: Base-Base interactions energy: -176.695 where: short stacking energy: -108.012 Base-Backbone interact. energy: -0.001 local terms energy: -108.785494 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -28.360 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -254.784149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.784149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.070764 (E_RNA) where: Base-Base interactions energy: -163.766 where: short stacking energy: -94.719 Base-Backbone interact. energy: -0.058 local terms energy: -91.247232 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -251.135153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.135153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.261398 (E_RNA) where: Base-Base interactions energy: -156.205 where: short stacking energy: -95.534 Base-Backbone interact. energy: -0.234 local terms energy: -94.821900 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -24.591 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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -250.152059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.152059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.157455 (E_RNA) where: Base-Base interactions energy: -156.863 where: short stacking energy: -86.228 Base-Backbone interact. energy: -1.311 local terms energy: -91.983935 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -18.558 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: 302 Temperature: 1.150000 Total energy: -238.356700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.356700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.393796 (E_RNA) where: Base-Base interactions energy: -147.198 where: short stacking energy: -86.930 Base-Backbone interact. energy: -0.221 local terms energy: -90.974878 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -226.705669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.705669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.735802 (E_RNA) where: Base-Base interactions energy: -142.825 where: short stacking energy: -78.018 Base-Backbone interact. energy: -0.019 local terms energy: -83.892384 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -225.882881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.882881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.920049 (E_RNA) where: Base-Base interactions energy: -144.760 where: short stacking energy: -75.922 Base-Backbone interact. energy: -0.130 local terms energy: -81.030674 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -17.532 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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -205.795603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.795603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.721413 (E_RNA) where: Base-Base interactions energy: -123.252 where: short stacking energy: -75.550 Base-Backbone interact. energy: -0.487 local terms energy: -83.982199 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -204.835126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.835126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.158128 (E_RNA) where: Base-Base interactions energy: -134.483 where: short stacking energy: -68.337 Base-Backbone interact. energy: 1.040 local terms energy: -71.715209 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -10.322 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: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -321.581209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.581209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.625455 (E_RNA) where: Base-Base interactions energy: -217.995 where: short stacking energy: -110.932 Base-Backbone interact. energy: -1.375 local terms energy: -102.255529 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -26.581 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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -293.838166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.838166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.859422 (E_RNA) where: Base-Base interactions energy: -174.966 where: short stacking energy: -112.403 Base-Backbone interact. energy: -0.042 local terms energy: -118.851407 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -270.017009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.017009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.163895 (E_RNA) where: Base-Base interactions energy: -166.767 where: short stacking energy: -100.535 Base-Backbone interact. energy: -0.665 local terms energy: -102.732303 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -259.623350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.623350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.911704 (E_RNA) where: Base-Base interactions energy: -162.852 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.164 local terms energy: -96.896129 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -23.705 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -244.095939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.095939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.207780 (E_RNA) where: Base-Base interactions energy: -155.937 where: short stacking energy: -78.488 Base-Backbone interact. energy: 1.572 local terms energy: -89.842880 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -15.029 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: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -235.518718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.518718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.553637 (E_RNA) where: Base-Base interactions energy: -151.108 where: short stacking energy: -77.470 Base-Backbone interact. energy: -0.398 local terms energy: -84.047727 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -13.694 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: 303 Temperature: 1.200000 Total energy: -227.015029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.015029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.188028 (E_RNA) where: Base-Base interactions energy: -147.428 where: short stacking energy: -75.934 Base-Backbone interact. energy: -0.282 local terms energy: -79.477896 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -16.877 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -220.506413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.506413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.868214 (E_RNA) where: Base-Base interactions energy: -128.530 where: short stacking energy: -69.717 Base-Backbone interact. energy: -0.375 local terms energy: -91.963169 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -15.789 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -205.430748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.430748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.957605 (E_RNA) where: Base-Base interactions energy: -121.867 where: short stacking energy: -73.054 Base-Backbone interact. energy: 2.201 local terms energy: -86.292249 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -14.971 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: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -202.546684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.546684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.671281 (E_RNA) where: Base-Base interactions energy: -132.094 where: short stacking energy: -75.167 Base-Backbone interact. energy: -0.209 local terms energy: -70.368249 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -15.687 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: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -312.556539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.556539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.587700 (E_RNA) where: Base-Base interactions energy: -207.247 where: short stacking energy: -102.409 Base-Backbone interact. energy: -0.409 local terms energy: -104.931556 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -278.846467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.846467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.859682 (E_RNA) where: Base-Base interactions energy: -173.030 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.000 local terms energy: -105.828934 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -276.125386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.125386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.148712 (E_RNA) where: Base-Base interactions energy: -173.973 where: short stacking energy: -104.935 Base-Backbone interact. energy: -0.199 local terms energy: -101.976585 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -27.335 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -248.140626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.140626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.401209 (E_RNA) where: Base-Base interactions energy: -154.773 where: short stacking energy: -87.450 Base-Backbone interact. energy: -0.955 local terms energy: -92.673014 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -15.436 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: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -239.546920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.546920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.644326 (E_RNA) where: Base-Base interactions energy: -147.566 where: short stacking energy: -82.248 Base-Backbone interact. energy: -0.585 local terms energy: -91.492965 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -13.627 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: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -225.531256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.531256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.373999 (E_RNA) where: Base-Base interactions energy: -139.427 where: short stacking energy: -75.664 Base-Backbone interact. energy: 0.539 local terms energy: -87.485953 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -12.035 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -230.846856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.846856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.868615 (E_RNA) where: Base-Base interactions energy: -144.034 where: short stacking energy: -85.382 Base-Backbone interact. energy: 0.075 local terms energy: -86.909530 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -226.092490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.092490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.290349 (E_RNA) where: Base-Base interactions energy: -144.792 where: short stacking energy: -85.158 Base-Backbone interact. energy: 0.235 local terms energy: -81.733383 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -200.621558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.621558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.628221 (E_RNA) where: Base-Base interactions energy: -126.313 where: short stacking energy: -67.530 Base-Backbone interact. energy: -0.549 local terms energy: -73.766302 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -198.911279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.911279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.954960 (E_RNA) where: Base-Base interactions energy: -123.794 where: short stacking energy: -73.750 Base-Backbone interact. energy: -0.294 local terms energy: -74.866889 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -321.296705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.296705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.338045 (E_RNA) where: Base-Base interactions energy: -213.761 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.917 local terms energy: -106.660145 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -274.918740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.918740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.756812 (E_RNA) where: Base-Base interactions energy: -164.766 where: short stacking energy: -108.628 Base-Backbone interact. energy: -0.665 local terms energy: -110.326357 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -278.825971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.825971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.152449 (E_RNA) where: Base-Base interactions energy: -167.440 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.177 local terms energy: -111.535060 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -26.476 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: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -262.932407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.932407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.018807 (E_RNA) where: Base-Base interactions energy: -165.532 where: short stacking energy: -86.607 Base-Backbone interact. energy: -0.131 local terms energy: -97.355978 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -20.914 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: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -251.785491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.785491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.593778 (E_RNA) where: Base-Base interactions energy: -157.362 where: short stacking energy: -101.125 Base-Backbone interact. energy: -0.967 local terms energy: -94.264277 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -26.744 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: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -240.307763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.307763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.586229 (E_RNA) where: Base-Base interactions energy: -138.261 where: short stacking energy: -78.064 Base-Backbone interact. energy: -0.377 local terms energy: -101.947672 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -25.431 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: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -217.445661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.445661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.017627 (E_RNA) where: Base-Base interactions energy: -135.716 where: short stacking energy: -75.957 Base-Backbone interact. energy: -0.314 local terms energy: -81.987780 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -221.779574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.779574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.125956 (E_RNA) where: Base-Base interactions energy: -132.524 where: short stacking energy: -82.441 Base-Backbone interact. energy: -0.032 local terms energy: -89.569960 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -22.595 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: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -213.810230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.810230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.882567 (E_RNA) where: Base-Base interactions energy: -131.761 where: short stacking energy: -65.241 Base-Backbone interact. energy: -0.078 local terms energy: -82.043626 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -199.697062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.697062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.729002 (E_RNA) where: Base-Base interactions energy: -134.310 where: short stacking energy: -69.553 Base-Backbone interact. energy: -0.202 local terms energy: -65.217188 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -10.214 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -8.849 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -320.651877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.651877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.712504 (E_RNA) where: Base-Base interactions energy: -209.967 where: short stacking energy: -116.135 Base-Backbone interact. energy: -1.450 local terms energy: -109.295314 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -30.312 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -274.755143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.755143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.756466 (E_RNA) where: Base-Base interactions energy: -176.835 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.931 local terms energy: -96.989991 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -279.036388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.036388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.085784 (E_RNA) where: Base-Base interactions energy: -169.734 where: short stacking energy: -108.781 Base-Backbone interact. energy: 0.146 local terms energy: -109.497793 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -259.771238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.771238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.836222 (E_RNA) where: Base-Base interactions energy: -173.787 where: short stacking energy: -89.709 Base-Backbone interact. energy: -0.320 local terms energy: -85.729307 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -242.462268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.462268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.594082 (E_RNA) where: Base-Base interactions energy: -151.984 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.184 local terms energy: -90.425383 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -16.305 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: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -236.722898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.722898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.435634 (E_RNA) where: Base-Base interactions energy: -150.684 where: short stacking energy: -83.816 Base-Backbone interact. energy: -0.499 local terms energy: -86.252890 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -234.470232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.470232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.515400 (E_RNA) where: Base-Base interactions energy: -152.303 where: short stacking energy: -79.091 Base-Backbone interact. energy: -1.245 local terms energy: -80.966855 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -210.134872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.134872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.177011 (E_RNA) where: Base-Base interactions energy: -126.797 where: short stacking energy: -69.855 Base-Backbone interact. energy: -0.219 local terms energy: -83.161727 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -11.305 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: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -207.372301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.372301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.968750 (E_RNA) where: Base-Base interactions energy: -122.646 where: short stacking energy: -64.586 Base-Backbone interact. energy: -0.114 local terms energy: -85.208985 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -15.387 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: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -180.834945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.834945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.507425 (E_RNA) where: Base-Base interactions energy: -113.304 where: short stacking energy: -62.261 Base-Backbone interact. energy: 2.369 local terms energy: -70.572323 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -1.541 tors. eta vs tors. theta energy: -7.399 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: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -330.118729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.118729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.118729 (E_RNA) where: Base-Base interactions energy: -227.583 where: short stacking energy: -112.533 Base-Backbone interact. energy: -0.387 local terms energy: -102.148971 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -27.573 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: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -279.932453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.932453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.053574 (E_RNA) where: Base-Base interactions energy: -168.450 where: short stacking energy: -93.973 Base-Backbone interact. energy: -0.286 local terms energy: -111.318068 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -25.322 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: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -250.202708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.202708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.303592 (E_RNA) where: Base-Base interactions energy: -158.067 where: short stacking energy: -103.497 Base-Backbone interact. energy: -0.293 local terms energy: -91.943400 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -21.517 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: 307 Temperature: 1.050000 Total energy: -261.435302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.435302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.567283 (E_RNA) where: Base-Base interactions energy: -158.952 where: short stacking energy: -105.676 Base-Backbone interact. energy: -0.335 local terms energy: -102.279734 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -27.996 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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -244.578726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.578726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.085628 (E_RNA) where: Base-Base interactions energy: -149.030 where: short stacking energy: -77.865 Base-Backbone interact. energy: -0.789 local terms energy: -95.265894 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -14.339 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: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -226.387957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.387957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.542697 (E_RNA) where: Base-Base interactions energy: -138.159 where: short stacking energy: -77.076 Base-Backbone interact. energy: -0.757 local terms energy: -87.626722 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -16.188 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: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -232.531785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.531785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.591670 (E_RNA) where: Base-Base interactions energy: -143.163 where: short stacking energy: -80.368 Base-Backbone interact. energy: -1.862 local terms energy: -87.567047 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -233.064694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.064694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.073669 (E_RNA) where: Base-Base interactions energy: -138.827 where: short stacking energy: -70.409 Base-Backbone interact. energy: -0.587 local terms energy: -93.659848 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -21.934 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: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -202.052199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.052199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.090797 (E_RNA) where: Base-Base interactions energy: -126.377 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.081 local terms energy: -75.633079 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -9.336 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -190.726025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.726025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.069691 (E_RNA) where: Base-Base interactions energy: -115.139 where: short stacking energy: -57.962 Base-Backbone interact. energy: -0.346 local terms energy: -75.585092 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -335.001255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.001255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.154149 (E_RNA) where: Base-Base interactions energy: -225.111 where: short stacking energy: -116.457 Base-Backbone interact. energy: -2.070 local terms energy: -107.973263 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -31.790 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -281.578655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.578655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.625369 (E_RNA) where: Base-Base interactions energy: -181.856 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.008 local terms energy: -99.761413 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -24.785 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -271.940439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.940439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.134081 (E_RNA) where: Base-Base interactions energy: -162.822 where: short stacking energy: -102.915 Base-Backbone interact. energy: -0.067 local terms energy: -109.244857 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -30.221 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: 308 Temperature: 1.050000 Total energy: -255.153541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.153541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.514874 (E_RNA) where: Base-Base interactions energy: -156.050 where: short stacking energy: -97.197 Base-Backbone interact. energy: -0.348 local terms energy: -99.116982 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -26.033 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: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -245.589336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.589336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.658432 (E_RNA) where: Base-Base interactions energy: -153.228 where: short stacking energy: -78.147 Base-Backbone interact. energy: -0.496 local terms energy: -91.933753 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -15.805 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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -235.095082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.095082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.121996 (E_RNA) where: Base-Base interactions energy: -138.437 where: short stacking energy: -79.961 Base-Backbone interact. energy: -1.275 local terms energy: -95.409753 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -21.892 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: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -223.723378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.723378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.973217 (E_RNA) where: Base-Base interactions energy: -131.921 where: short stacking energy: -71.738 Base-Backbone interact. energy: -0.289 local terms energy: -91.762508 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -227.710426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.710426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.271255 (E_RNA) where: Base-Base interactions energy: -139.154 where: short stacking energy: -83.963 Base-Backbone interact. energy: 1.474 local terms energy: -90.591687 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -21.319 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: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -193.524193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.524193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.778322 (E_RNA) where: Base-Base interactions energy: -122.206 where: short stacking energy: -63.834 Base-Backbone interact. energy: -0.304 local terms energy: -71.268107 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -10.130 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: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -219.978918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.978918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.118421 (E_RNA) where: Base-Base interactions energy: -133.092 where: short stacking energy: -80.429 Base-Backbone interact. energy: -0.055 local terms energy: -86.971687 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -20.374 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: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -329.418106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.418106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.436618 (E_RNA) where: Base-Base interactions energy: -223.396 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.948 local terms energy: -105.092166 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -274.530251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.530251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.795816 (E_RNA) where: Base-Base interactions energy: -171.917 where: short stacking energy: -109.154 Base-Backbone interact. energy: -0.016 local terms energy: -102.862360 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -26.535 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: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -266.276075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.276075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.378319 (E_RNA) where: Base-Base interactions energy: -163.482 where: short stacking energy: -98.355 Base-Backbone interact. energy: 0.123 local terms energy: -103.020012 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -258.271349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.271349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.294623 (E_RNA) where: Base-Base interactions energy: -163.849 where: short stacking energy: -92.691 Base-Backbone interact. energy: -0.651 local terms energy: -93.794346 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -240.858485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.858485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.858485 (E_RNA) where: Base-Base interactions energy: -148.759 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.885 local terms energy: -91.214592 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -234.689719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.689719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.706182 (E_RNA) where: Base-Base interactions energy: -152.543 where: short stacking energy: -85.258 Base-Backbone interact. energy: -0.145 local terms energy: -82.017557 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -18.439 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: 309 Temperature: 1.200000 Total energy: -232.642954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.642954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.645108 (E_RNA) where: Base-Base interactions energy: -145.291 where: short stacking energy: -78.482 Base-Backbone interact. energy: 1.112 local terms energy: -88.465460 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -16.132 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -217.352770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.352770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.512839 (E_RNA) where: Base-Base interactions energy: -138.575 where: short stacking energy: -60.236 Base-Backbone interact. energy: -0.551 local terms energy: -78.387734 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -9.748 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: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -206.696430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.696430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.240400 (E_RNA) where: Base-Base interactions energy: -131.930 where: short stacking energy: -72.783 Base-Backbone interact. energy: -1.318 local terms energy: -78.992381 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -184.192179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.192179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.913216 (E_RNA) where: Base-Base interactions energy: -119.477 where: short stacking energy: -70.697 Base-Backbone interact. energy: -0.005 local terms energy: -65.430791 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -323.066134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.066134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.102127 (E_RNA) where: Base-Base interactions energy: -210.575 where: short stacking energy: -109.292 Base-Backbone interact. energy: -1.395 local terms energy: -111.131507 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -271.558198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.558198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.694634 (E_RNA) where: Base-Base interactions energy: -164.914 where: short stacking energy: -105.840 Base-Backbone interact. energy: -0.723 local terms energy: -106.056877 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -24.528 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -281.558719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.558719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.599288 (E_RNA) where: Base-Base interactions energy: -180.067 where: short stacking energy: -95.167 Base-Backbone interact. energy: -0.248 local terms energy: -101.284360 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -23.870 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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -262.913185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.913185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.954823 (E_RNA) where: Base-Base interactions energy: -163.296 where: short stacking energy: -99.618 Base-Backbone interact. energy: 0.244 local terms energy: -99.902587 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -249.846184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.846184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.988499 (E_RNA) where: Base-Base interactions energy: -150.786 where: short stacking energy: -92.515 Base-Backbone interact. energy: -0.031 local terms energy: -99.171166 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.104 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: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -232.335899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.335899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.972866 (E_RNA) where: Base-Base interactions energy: -145.261 where: short stacking energy: -84.470 Base-Backbone interact. energy: -0.292 local terms energy: -87.420162 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -218.554322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.554322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.814417 (E_RNA) where: Base-Base interactions energy: -134.442 where: short stacking energy: -65.916 Base-Backbone interact. energy: -1.161 local terms energy: -83.211592 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -16.282 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: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -214.563597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.563597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.712168 (E_RNA) where: Base-Base interactions energy: -127.928 where: short stacking energy: -73.026 Base-Backbone interact. energy: -0.288 local terms energy: -86.496111 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -15.454 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: 310 Temperature: 1.300000 Total energy: -209.483054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.483054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.617196 (E_RNA) where: Base-Base interactions energy: -124.766 where: short stacking energy: -71.765 Base-Backbone interact. energy: -1.278 local terms energy: -83.572908 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -15.790 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: 310 Temperature: 1.350000 Total energy: -210.367015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.367015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.701985 (E_RNA) where: Base-Base interactions energy: -128.255 where: short stacking energy: -72.100 Base-Backbone interact. energy: 1.314 local terms energy: -83.761443 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -14.200 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: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -328.346316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.346316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.371236 (E_RNA) where: Base-Base interactions energy: -217.383 where: short stacking energy: -108.296 Base-Backbone interact. energy: -1.148 local terms energy: -109.839526 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -295.255388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.255388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.261629 (E_RNA) where: Base-Base interactions energy: -186.892 where: short stacking energy: -97.273 Base-Backbone interact. energy: -0.722 local terms energy: -107.647412 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -24.694 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: 311 Temperature: 1.000000 Total energy: -269.254383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.254383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.344595 (E_RNA) where: Base-Base interactions energy: -169.147 where: short stacking energy: -85.671 Base-Backbone interact. energy: -0.012 local terms energy: -100.185897 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -258.167846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.167846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.182600 (E_RNA) where: Base-Base interactions energy: -158.937 where: short stacking energy: -88.690 Base-Backbone interact. energy: -0.137 local terms energy: -99.108694 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -255.902405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.902405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.930975 (E_RNA) where: Base-Base interactions energy: -168.001 where: short stacking energy: -90.619 Base-Backbone interact. energy: -0.186 local terms energy: -87.744023 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -18.047 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: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -247.659271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.659271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.876596 (E_RNA) where: Base-Base interactions energy: -147.219 where: short stacking energy: -74.205 Base-Backbone interact. energy: -0.009 local terms energy: -100.649213 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -20.616 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: 311 Temperature: 1.200000 Total energy: -235.447682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.447682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.562543 (E_RNA) where: Base-Base interactions energy: -156.435 where: short stacking energy: -80.482 Base-Backbone interact. energy: -0.417 local terms energy: -78.710786 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -17.457 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: 311 Temperature: 1.250000 Total energy: -222.848909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.848909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.848909 (E_RNA) where: Base-Base interactions energy: -141.667 where: short stacking energy: -76.834 Base-Backbone interact. energy: -0.111 local terms energy: -81.070942 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -192.072350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.072350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.533873 (E_RNA) where: Base-Base interactions energy: -108.403 where: short stacking energy: -66.182 Base-Backbone interact. energy: -0.031 local terms energy: -84.099273 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -194.630832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.630832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.191783 (E_RNA) where: Base-Base interactions energy: -121.468 where: short stacking energy: -63.105 Base-Backbone interact. energy: -1.122 local terms energy: -74.601269 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: -13.397 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -331.699686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.699686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.734026 (E_RNA) where: Base-Base interactions energy: -219.808 where: short stacking energy: -113.462 Base-Backbone interact. energy: -0.509 local terms energy: -111.416749 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -28.744 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -298.728017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.728017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.833899 (E_RNA) where: Base-Base interactions energy: -189.318 where: short stacking energy: -105.279 Base-Backbone interact. energy: -0.698 local terms energy: -108.817996 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -25.445 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: 312 Temperature: 1.000000 Total energy: -256.183398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.183398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.319131 (E_RNA) where: Base-Base interactions energy: -163.086 where: short stacking energy: -81.224 Base-Backbone interact. energy: -0.300 local terms energy: -92.932865 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -261.262448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.262448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.451774 (E_RNA) where: Base-Base interactions energy: -154.133 where: short stacking energy: -90.198 Base-Backbone interact. energy: -0.548 local terms energy: -106.770159 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -240.671379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.671379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.696162 (E_RNA) where: Base-Base interactions energy: -146.507 where: short stacking energy: -82.350 Base-Backbone interact. energy: -0.205 local terms energy: -93.984197 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -235.425929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.425929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.627449 (E_RNA) where: Base-Base interactions energy: -144.994 where: short stacking energy: -78.764 Base-Backbone interact. energy: 0.331 local terms energy: -90.963954 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -18.076 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: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -220.115610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.115610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.510627 (E_RNA) where: Base-Base interactions energy: -144.517 where: short stacking energy: -80.733 Base-Backbone interact. energy: -0.768 local terms energy: -75.225574 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -19.255 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -203.597809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.597809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.618205 (E_RNA) where: Base-Base interactions energy: -130.695 where: short stacking energy: -65.730 Base-Backbone interact. energy: -0.416 local terms energy: -72.507970 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -9.361 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: 312 Temperature: 1.300000 Total energy: -225.350433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.350433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.122357 (E_RNA) where: Base-Base interactions energy: -135.751 where: short stacking energy: -82.777 Base-Backbone interact. energy: -0.014 local terms energy: -91.357457 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -217.711816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.711816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.223079 (E_RNA) where: Base-Base interactions energy: -130.715 where: short stacking energy: -78.438 Base-Backbone interact. energy: -0.364 local terms energy: -87.144104 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -16.577 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: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -325.756826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.756826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.833558 (E_RNA) where: Base-Base interactions energy: -212.416 where: short stacking energy: -110.093 Base-Backbone interact. energy: -2.138 local terms energy: -111.279144 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -301.270596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.270596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.319592 (E_RNA) where: Base-Base interactions energy: -195.390 where: short stacking energy: -111.481 Base-Backbone interact. energy: -0.277 local terms energy: -105.653420 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -256.185962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.185962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.185962 (E_RNA) where: Base-Base interactions energy: -163.293 where: short stacking energy: -95.907 Base-Backbone interact. energy: 2.208 local terms energy: -95.101536 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -253.786953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.786953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.258173 (E_RNA) where: Base-Base interactions energy: -160.374 where: short stacking energy: -95.634 Base-Backbone interact. energy: -0.313 local terms energy: -93.571347 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -19.518 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: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -251.782002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.782002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.999934 (E_RNA) where: Base-Base interactions energy: -151.828 where: short stacking energy: -90.354 Base-Backbone interact. energy: -0.107 local terms energy: -100.064486 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -222.595977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.595977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.685609 (E_RNA) where: Base-Base interactions energy: -134.722 where: short stacking energy: -77.478 Base-Backbone interact. energy: -1.655 local terms energy: -86.307996 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -14.871 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: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -219.061827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.061827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.327788 (E_RNA) where: Base-Base interactions energy: -135.771 where: short stacking energy: -74.934 Base-Backbone interact. energy: -0.505 local terms energy: -83.052037 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -205.489700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.489700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.507946 (E_RNA) where: Base-Base interactions energy: -130.893 where: short stacking energy: -62.786 Base-Backbone interact. energy: 0.776 local terms energy: -75.390226 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -11.833 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -213.966007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.966007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.034804 (E_RNA) where: Base-Base interactions energy: -122.432 where: short stacking energy: -63.132 Base-Backbone interact. energy: -0.581 local terms energy: -91.021239 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -201.315272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.315272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.637353 (E_RNA) where: Base-Base interactions energy: -132.484 where: short stacking energy: -77.267 Base-Backbone interact. energy: 0.375 local terms energy: -69.527935 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -21.556 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: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -305.876896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.876896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.903180 (E_RNA) where: Base-Base interactions energy: -191.641 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.288 local terms energy: -113.974500 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -321.304655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.304655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.646128 (E_RNA) where: Base-Base interactions energy: -212.032 where: short stacking energy: -110.689 Base-Backbone interact. energy: -0.479 local terms energy: -109.135085 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -26.869 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: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -270.904554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.904554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.946620 (E_RNA) where: Base-Base interactions energy: -174.271 where: short stacking energy: -91.153 Base-Backbone interact. energy: 0.173 local terms energy: -96.848607 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -253.095597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.095597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.121681 (E_RNA) where: Base-Base interactions energy: -155.305 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.162 local terms energy: -97.654963 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -258.409241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.409241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.749823 (E_RNA) where: Base-Base interactions energy: -157.072 where: short stacking energy: -96.331 Base-Backbone interact. energy: -0.021 local terms energy: -101.656588 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -28.374 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: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -249.266283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.266283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.467078 (E_RNA) where: Base-Base interactions energy: -147.657 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.011 local terms energy: -101.799303 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -223.712705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.712705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.093240 (E_RNA) where: Base-Base interactions energy: -139.424 where: short stacking energy: -75.343 Base-Backbone interact. energy: -0.219 local terms energy: -84.450040 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -14.719 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: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -219.072348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.072348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.144225 (E_RNA) where: Base-Base interactions energy: -136.910 where: short stacking energy: -83.280 Base-Backbone interact. energy: -0.130 local terms energy: -82.104174 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -23.233 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: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -193.902480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.902480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.063259 (E_RNA) where: Base-Base interactions energy: -120.555 where: short stacking energy: -72.709 Base-Backbone interact. energy: 0.080 local terms energy: -73.588854 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -202.935007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.935007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.983396 (E_RNA) where: Base-Base interactions energy: -123.545 where: short stacking energy: -56.129 Base-Backbone interact. energy: -0.851 local terms energy: -78.587051 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -303.570936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.570936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.662592 (E_RNA) where: Base-Base interactions energy: -194.932 where: short stacking energy: -105.173 Base-Backbone interact. energy: -0.085 local terms energy: -108.645831 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -327.978928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.978928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.115403 (E_RNA) where: Base-Base interactions energy: -215.584 where: short stacking energy: -122.435 Base-Backbone interact. energy: -2.008 local terms energy: -110.522954 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -30.176 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: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -274.451546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.451546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.453644 (E_RNA) where: Base-Base interactions energy: -178.072 where: short stacking energy: -92.523 Base-Backbone interact. energy: -0.584 local terms energy: -95.797206 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -265.435117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.435117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.480834 (E_RNA) where: Base-Base interactions energy: -177.432 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.327 local terms energy: -87.721895 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -242.743683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.743683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.902686 (E_RNA) where: Base-Base interactions energy: -146.828 where: short stacking energy: -88.268 Base-Backbone interact. energy: -0.013 local terms energy: -96.062310 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -18.136 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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -222.013746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.013746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.274886 (E_RNA) where: Base-Base interactions energy: -136.864 where: short stacking energy: -75.672 Base-Backbone interact. energy: -0.094 local terms energy: -85.316291 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -245.582342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.582342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.633945 (E_RNA) where: Base-Base interactions energy: -152.441 where: short stacking energy: -87.729 Base-Backbone interact. energy: 0.322 local terms energy: -93.515277 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -17.898 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: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -222.505106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.505106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.968013 (E_RNA) where: Base-Base interactions energy: -136.357 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.145 local terms energy: -86.466396 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -19.674 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: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -205.209985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.209985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.363731 (E_RNA) where: Base-Base interactions energy: -122.214 where: short stacking energy: -64.836 Base-Backbone interact. energy: -0.282 local terms energy: -82.867528 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -14.333 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: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -207.806652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.806652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.516442 (E_RNA) where: Base-Base interactions energy: -132.386 where: short stacking energy: -78.343 Base-Backbone interact. energy: -0.145 local terms energy: -75.985469 where: bonds (distance) C4'-P energy: -5.264 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -20.433 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: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -331.704949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.704949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.747800 (E_RNA) where: Base-Base interactions energy: -224.373 where: short stacking energy: -114.527 Base-Backbone interact. energy: -0.980 local terms energy: -106.395413 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -301.161220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.161220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.196589 (E_RNA) where: Base-Base interactions energy: -191.128 where: short stacking energy: -104.835 Base-Backbone interact. energy: -0.408 local terms energy: -109.659983 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -268.794487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.794487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.813332 (E_RNA) where: Base-Base interactions energy: -163.824 where: short stacking energy: -86.815 Base-Backbone interact. energy: -0.428 local terms energy: -104.561721 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -20.979 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: 316 Temperature: 1.050000 Total energy: -259.402934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.402934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.625588 (E_RNA) where: Base-Base interactions energy: -161.187 where: short stacking energy: -67.286 Base-Backbone interact. energy: -0.394 local terms energy: -98.044497 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -17.886 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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -251.853661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.853661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.853661 (E_RNA) where: Base-Base interactions energy: -150.965 where: short stacking energy: -87.174 Base-Backbone interact. energy: -0.012 local terms energy: -100.876760 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -238.314895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.314895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.334823 (E_RNA) where: Base-Base interactions energy: -143.051 where: short stacking energy: -79.881 Base-Backbone interact. energy: -0.127 local terms energy: -95.156837 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -17.613 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: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -212.707311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.707311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.710060 (E_RNA) where: Base-Base interactions energy: -131.087 where: short stacking energy: -68.198 Base-Backbone interact. energy: -0.443 local terms energy: -81.180024 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -13.031 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: 316 Temperature: 1.250000 Total energy: -226.354609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.354609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.439990 (E_RNA) where: Base-Base interactions energy: -136.374 where: short stacking energy: -72.397 Base-Backbone interact. energy: -0.519 local terms energy: -89.547487 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -18.818 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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -218.687750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.687750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.857043 (E_RNA) where: Base-Base interactions energy: -137.133 where: short stacking energy: -68.567 Base-Backbone interact. energy: -0.182 local terms energy: -81.541558 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -16.877 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -204.312762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.312762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.400601 (E_RNA) where: Base-Base interactions energy: -117.171 where: short stacking energy: -65.898 Base-Backbone interact. energy: -0.404 local terms energy: -86.825617 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -329.797382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.797382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.824797 (E_RNA) where: Base-Base interactions energy: -226.979 where: short stacking energy: -110.266 Base-Backbone interact. energy: -1.630 local terms energy: -101.215626 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -25.525 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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -305.898647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.898647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.912569 (E_RNA) where: Base-Base interactions energy: -203.521 where: short stacking energy: -109.394 Base-Backbone interact. energy: -1.064 local terms energy: -101.327291 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -264.928336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.928336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.960406 (E_RNA) where: Base-Base interactions energy: -160.604 where: short stacking energy: -93.834 Base-Backbone interact. energy: -0.190 local terms energy: -104.166105 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -24.031 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: 317 Temperature: 1.050000 Total energy: -259.161793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.161793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.471726 (E_RNA) where: Base-Base interactions energy: -164.934 where: short stacking energy: -100.263 Base-Backbone interact. energy: -0.552 local terms energy: -93.985744 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -25.805 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: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -252.425572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.425572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.038497 (E_RNA) where: Base-Base interactions energy: -159.076 where: short stacking energy: -79.937 Base-Backbone interact. energy: -0.217 local terms energy: -93.745125 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -239.161815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.161815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.177698 (E_RNA) where: Base-Base interactions energy: -149.004 where: short stacking energy: -87.772 Base-Backbone interact. energy: -0.288 local terms energy: -89.886268 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -20.813 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: 317 Temperature: 1.200000 Total energy: -235.540683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.540683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.783002 (E_RNA) where: Base-Base interactions energy: -151.211 where: short stacking energy: -78.661 Base-Backbone interact. energy: -0.263 local terms energy: -84.308761 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -15.533 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: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -215.183132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.183132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.205083 (E_RNA) where: Base-Base interactions energy: -133.645 where: short stacking energy: -72.125 Base-Backbone interact. energy: 1.066 local terms energy: -82.625831 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -17.922 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: 317 Temperature: 1.300000 Total energy: -215.920654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.920654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.047330 (E_RNA) where: Base-Base interactions energy: -125.013 where: short stacking energy: -61.666 Base-Backbone interact. energy: -0.159 local terms energy: -90.875519 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -18.353 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: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -211.816419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.816419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.831263 (E_RNA) where: Base-Base interactions energy: -136.828 where: short stacking energy: -75.773 Base-Backbone interact. energy: -0.122 local terms energy: -74.881357 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -14.065 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: 318 Temperature: 0.900000 Total energy: -330.261114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.261114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.286494 (E_RNA) where: Base-Base interactions energy: -223.152 where: short stacking energy: -109.824 Base-Backbone interact. energy: -0.206 local terms energy: -106.928922 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -306.225667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.225667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.225667 (E_RNA) where: Base-Base interactions energy: -204.662 where: short stacking energy: -108.745 Base-Backbone interact. energy: -0.011 local terms energy: -101.552792 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -277.138972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.138972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.211719 (E_RNA) where: Base-Base interactions energy: -170.265 where: short stacking energy: -104.850 Base-Backbone interact. energy: -0.002 local terms energy: -106.944907 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -24.933 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -261.432628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.432628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.495734 (E_RNA) where: Base-Base interactions energy: -170.059 where: short stacking energy: -104.397 Base-Backbone interact. energy: -0.007 local terms energy: -91.429279 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -232.473905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.473905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.736044 (E_RNA) where: Base-Base interactions energy: -136.429 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.249 local terms energy: -96.057514 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -18.282 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: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -237.546687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.546687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.677241 (E_RNA) where: Base-Base interactions energy: -137.415 where: short stacking energy: -78.666 Base-Backbone interact. energy: -0.110 local terms energy: -100.152210 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -20.859 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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -228.506206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.506206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.072198 (E_RNA) where: Base-Base interactions energy: -135.220 where: short stacking energy: -81.843 Base-Backbone interact. energy: -0.193 local terms energy: -93.658925 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -195.693263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.693263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.198926 (E_RNA) where: Base-Base interactions energy: -113.790 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.085 local terms energy: -84.323128 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -211.504074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.504074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.696901 (E_RNA) where: Base-Base interactions energy: -128.974 where: short stacking energy: -71.082 Base-Backbone interact. energy: -0.247 local terms energy: -82.475833 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -206.874153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.874153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.038295 (E_RNA) where: Base-Base interactions energy: -126.414 where: short stacking energy: -64.392 Base-Backbone interact. energy: 1.455 local terms energy: -82.079612 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -15.953 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: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -329.669621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.669621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.136348 (E_RNA) where: Base-Base interactions energy: -219.916 where: short stacking energy: -108.063 Base-Backbone interact. energy: -0.729 local terms energy: -109.491666 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -29.077 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: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -308.939736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.939736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.243415 (E_RNA) where: Base-Base interactions energy: -196.975 where: short stacking energy: -109.885 Base-Backbone interact. energy: -0.674 local terms energy: -111.594686 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -30.451 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -264.372932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.372932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.760468 (E_RNA) where: Base-Base interactions energy: -168.352 where: short stacking energy: -101.923 Base-Backbone interact. energy: -0.933 local terms energy: -95.474830 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -23.306 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: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -241.214085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.214085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.456859 (E_RNA) where: Base-Base interactions energy: -151.383 where: short stacking energy: -81.301 Base-Backbone interact. energy: -0.506 local terms energy: -89.568098 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -253.531384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.531384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.643807 (E_RNA) where: Base-Base interactions energy: -168.132 where: short stacking energy: -95.617 Base-Backbone interact. energy: -0.030 local terms energy: -85.481892 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -19.307 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -232.948949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.948949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.057230 (E_RNA) where: Base-Base interactions energy: -148.898 where: short stacking energy: -92.687 Base-Backbone interact. energy: -0.009 local terms energy: -84.151016 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -17.432 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: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -248.375864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.375864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.038285 (E_RNA) where: Base-Base interactions energy: -154.421 where: short stacking energy: -95.546 Base-Backbone interact. energy: -0.004 local terms energy: -94.613777 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -214.908985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.908985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.350643 (E_RNA) where: Base-Base interactions energy: -133.743 where: short stacking energy: -75.313 Base-Backbone interact. energy: -0.206 local terms energy: -81.401662 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -15.343 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: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -194.448597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.448597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.932557 (E_RNA) where: Base-Base interactions energy: -110.553 where: short stacking energy: -60.563 Base-Backbone interact. energy: 0.108 local terms energy: -86.488113 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -10.902 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -214.469173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.469173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.476478 (E_RNA) where: Base-Base interactions energy: -129.555 where: short stacking energy: -73.262 Base-Backbone interact. energy: 0.130 local terms energy: -85.052341 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -11.059 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -15.120 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: 320 Temperature: 0.900000 Total energy: -313.405055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.405055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.903092 (E_RNA) where: Base-Base interactions energy: -200.418 where: short stacking energy: -106.676 Base-Backbone interact. energy: 1.003 local terms energy: -114.488374 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -30.585 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -319.029854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.029854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.072649 (E_RNA) where: Base-Base interactions energy: -210.797 where: short stacking energy: -101.578 Base-Backbone interact. energy: -2.421 local terms energy: -105.854680 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -21.711 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -256.260553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.260553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.306069 (E_RNA) where: Base-Base interactions energy: -163.191 where: short stacking energy: -93.652 Base-Backbone interact. energy: 0.717 local terms energy: -93.831921 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -266.434791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.434791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.445303 (E_RNA) where: Base-Base interactions energy: -160.556 where: short stacking energy: -97.289 Base-Backbone interact. energy: -0.075 local terms energy: -105.814790 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -261.605754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.605754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.746697 (E_RNA) where: Base-Base interactions energy: -156.606 where: short stacking energy: -92.226 Base-Backbone interact. energy: -0.339 local terms energy: -104.801330 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -26.060 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: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -225.641408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.641408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.108548 (E_RNA) where: Base-Base interactions energy: -142.216 where: short stacking energy: -91.277 Base-Backbone interact. energy: -0.228 local terms energy: -83.664761 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -21.379 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -243.936664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.936664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.447081 (E_RNA) where: Base-Base interactions energy: -158.311 where: short stacking energy: -82.333 Base-Backbone interact. energy: 2.728 local terms energy: -88.864337 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -16.060 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: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -196.176994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.176994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.390826 (E_RNA) where: Base-Base interactions energy: -120.430 where: short stacking energy: -58.551 Base-Backbone interact. energy: 2.209 local terms energy: -78.170036 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -222.093990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.093990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.150492 (E_RNA) where: Base-Base interactions energy: -151.686 where: short stacking energy: -70.768 Base-Backbone interact. energy: -1.480 local terms energy: -68.985457 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -172.206149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.206149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.673960 (E_RNA) where: Base-Base interactions energy: -103.447 where: short stacking energy: -50.420 Base-Backbone interact. energy: -0.679 local terms energy: -68.548194 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -0.665 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -314.293839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.293839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.332115 (E_RNA) where: Base-Base interactions energy: -198.379 where: short stacking energy: -108.523 Base-Backbone interact. energy: -0.148 local terms energy: -115.805414 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -28.862 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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -311.030872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.030872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.364843 (E_RNA) where: Base-Base interactions energy: -206.055 where: short stacking energy: -100.179 Base-Backbone interact. energy: -0.059 local terms energy: -105.251131 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -27.400 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -268.879748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.879748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.990651 (E_RNA) where: Base-Base interactions energy: -169.887 where: short stacking energy: -98.155 Base-Backbone interact. energy: -0.354 local terms energy: -98.749071 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -22.699 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -255.114262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.114262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.144386 (E_RNA) where: Base-Base interactions energy: -161.550 where: short stacking energy: -91.382 Base-Backbone interact. energy: -0.470 local terms energy: -93.124361 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -257.183443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.183443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.493269 (E_RNA) where: Base-Base interactions energy: -153.258 where: short stacking energy: -92.980 Base-Backbone interact. energy: -0.050 local terms energy: -104.185874 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -255.818370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.818370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.925594 (E_RNA) where: Base-Base interactions energy: -167.736 where: short stacking energy: -94.554 Base-Backbone interact. energy: -0.584 local terms energy: -87.606349 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -21.923 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: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -217.992428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.992428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.359541 (E_RNA) where: Base-Base interactions energy: -126.451 where: short stacking energy: -71.867 Base-Backbone interact. energy: -0.935 local terms energy: -90.973279 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -15.932 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -216.916617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.916617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.951363 (E_RNA) where: Base-Base interactions energy: -128.794 where: short stacking energy: -70.872 Base-Backbone interact. energy: -0.404 local terms energy: -87.753510 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -204.651185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.651185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.854667 (E_RNA) where: Base-Base interactions energy: -120.342 where: short stacking energy: -62.927 Base-Backbone interact. energy: -1.008 local terms energy: -83.504477 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -15.281 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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -205.314155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.314155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.338760 (E_RNA) where: Base-Base interactions energy: -134.998 where: short stacking energy: -76.004 Base-Backbone interact. energy: -0.330 local terms energy: -70.010760 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -10.289 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: 322 Temperature: 0.900000 Total energy: -307.589306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.589306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.010845 (E_RNA) where: Base-Base interactions energy: -199.429 where: short stacking energy: -104.789 Base-Backbone interact. energy: -0.602 local terms energy: -107.979932 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -27.504 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -323.038308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.038308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.119438 (E_RNA) where: Base-Base interactions energy: -216.357 where: short stacking energy: -108.750 Base-Backbone interact. energy: -1.166 local terms energy: -105.596627 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -26.022 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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -269.678817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.678817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.679540 (E_RNA) where: Base-Base interactions energy: -163.947 where: short stacking energy: -100.553 Base-Backbone interact. energy: 0.484 local terms energy: -106.217102 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -260.258290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.258290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.273253 (E_RNA) where: Base-Base interactions energy: -163.895 where: short stacking energy: -89.253 Base-Backbone interact. energy: -0.385 local terms energy: -95.993817 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -22.288 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: 322 Temperature: 1.100000 Total energy: -249.063236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.063236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.538045 (E_RNA) where: Base-Base interactions energy: -152.642 where: short stacking energy: -76.801 Base-Backbone interact. energy: -0.048 local terms energy: -96.848003 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -24.461 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -256.100276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.100276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.193701 (E_RNA) where: Base-Base interactions energy: -160.404 where: short stacking energy: -98.804 Base-Backbone interact. energy: -0.306 local terms energy: -95.483669 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -212.564945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.564945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.207951 (E_RNA) where: Base-Base interactions energy: -126.507 where: short stacking energy: -77.610 Base-Backbone interact. energy: -0.726 local terms energy: -87.975049 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -210.545718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.545718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.626705 (E_RNA) where: Base-Base interactions energy: -127.495 where: short stacking energy: -71.134 Base-Backbone interact. energy: -0.408 local terms energy: -82.723575 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -12.584 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: 322 Temperature: 1.300000 Total energy: -212.986461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.986461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.052013 (E_RNA) where: Base-Base interactions energy: -134.390 where: short stacking energy: -76.739 Base-Backbone interact. energy: -0.019 local terms energy: -78.642512 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -17.762 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: 322 Temperature: 1.350000 Total energy: -200.440499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.440499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.698572 (E_RNA) where: Base-Base interactions energy: -132.632 where: short stacking energy: -75.709 Base-Backbone interact. energy: -0.134 local terms energy: -67.931986 where: bonds (distance) C4'-P energy: -8.615 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -16.802 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -311.591347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.591347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.621882 (E_RNA) where: Base-Base interactions energy: -202.151 where: short stacking energy: -110.840 Base-Backbone interact. energy: -1.077 local terms energy: -108.393461 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -316.769284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.769284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.787228 (E_RNA) where: Base-Base interactions energy: -207.972 where: short stacking energy: -106.434 Base-Backbone interact. energy: -0.776 local terms energy: -108.039982 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -28.259 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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -278.585038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.585038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.650994 (E_RNA) where: Base-Base interactions energy: -170.704 where: short stacking energy: -102.557 Base-Backbone interact. energy: -0.221 local terms energy: -107.726473 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -27.676 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -247.550557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.550557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.649418 (E_RNA) where: Base-Base interactions energy: -160.434 where: short stacking energy: -80.897 Base-Backbone interact. energy: 1.549 local terms energy: -88.763950 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -244.606212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.606212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.662906 (E_RNA) where: Base-Base interactions energy: -155.381 where: short stacking energy: -77.668 Base-Backbone interact. energy: -0.245 local terms energy: -89.037097 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -18.573 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: 323 Temperature: 1.150000 Total energy: -229.862672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.862672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.862672 (E_RNA) where: Base-Base interactions energy: -141.563 where: short stacking energy: -76.621 Base-Backbone interact. energy: -0.862 local terms energy: -87.438310 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -233.357883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.357883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.464533 (E_RNA) where: Base-Base interactions energy: -141.629 where: short stacking energy: -81.063 Base-Backbone interact. energy: -0.362 local terms energy: -91.473744 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -20.650 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: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -214.345626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.345626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.528345 (E_RNA) where: Base-Base interactions energy: -128.729 where: short stacking energy: -78.614 Base-Backbone interact. energy: -0.592 local terms energy: -85.207525 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -18.044 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: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -223.669919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.669919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.865227 (E_RNA) where: Base-Base interactions energy: -137.205 where: short stacking energy: -81.393 Base-Backbone interact. energy: -0.421 local terms energy: -86.239717 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -20.570 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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -222.774989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.774989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.036085 (E_RNA) where: Base-Base interactions energy: -149.978 where: short stacking energy: -73.192 Base-Backbone interact. energy: -0.568 local terms energy: -72.489375 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -9.540 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: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -330.941109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.941109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.079582 (E_RNA) where: Base-Base interactions energy: -218.793 where: short stacking energy: -117.493 Base-Backbone interact. energy: -0.844 local terms energy: -111.442339 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -30.150 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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -314.243059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.243059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.244114 (E_RNA) where: Base-Base interactions energy: -205.382 where: short stacking energy: -115.685 Base-Backbone interact. energy: -0.559 local terms energy: -108.303418 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -28.538 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: 324 Temperature: 1.000000 Total energy: -264.952639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.952639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.140147 (E_RNA) where: Base-Base interactions energy: -163.062 where: short stacking energy: -102.301 Base-Backbone interact. energy: -0.026 local terms energy: -102.052103 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -267.698677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.698677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.006812 (E_RNA) where: Base-Base interactions energy: -172.658 where: short stacking energy: -104.421 Base-Backbone interact. energy: -0.607 local terms energy: -94.742751 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -251.217915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.217915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.556066 (E_RNA) where: Base-Base interactions energy: -161.621 where: short stacking energy: -78.790 Base-Backbone interact. energy: -0.370 local terms energy: -89.564955 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -17.269 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: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -245.313817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.313817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.461938 (E_RNA) where: Base-Base interactions energy: -153.858 where: short stacking energy: -77.199 Base-Backbone interact. energy: -0.695 local terms energy: -90.908652 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -20.637 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: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -238.333266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.333266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.449434 (E_RNA) where: Base-Base interactions energy: -144.138 where: short stacking energy: -91.465 Base-Backbone interact. energy: -0.484 local terms energy: -93.827792 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -225.600816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.600816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.738792 (E_RNA) where: Base-Base interactions energy: -135.555 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.031 local terms energy: -90.153222 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -19.052 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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -199.791710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.791710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.826778 (E_RNA) where: Base-Base interactions energy: -124.685 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.520 local terms energy: -74.622196 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -11.696 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -175.707875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.707875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.913815 (E_RNA) where: Base-Base interactions energy: -104.890 where: short stacking energy: -55.275 Base-Backbone interact. energy: -0.714 local terms energy: -70.309926 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -7.097 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: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -315.242419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.242419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.242419 (E_RNA) where: Base-Base interactions energy: -202.961 where: short stacking energy: -109.672 Base-Backbone interact. energy: 0.173 local terms energy: -112.454572 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -301.788480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.788480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.849693 (E_RNA) where: Base-Base interactions energy: -194.123 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.523 local terms energy: -107.204298 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -27.671 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: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -257.105941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.105941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.128711 (E_RNA) where: Base-Base interactions energy: -165.195 where: short stacking energy: -98.270 Base-Backbone interact. energy: 0.021 local terms energy: -91.954648 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -292.132313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.132313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.257347 (E_RNA) where: Base-Base interactions energy: -174.313 where: short stacking energy: -110.574 Base-Backbone interact. energy: -0.122 local terms energy: -117.823033 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -31.953 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: 325 Temperature: 1.100000 Total energy: -251.735031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.735031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.767984 (E_RNA) where: Base-Base interactions energy: -150.443 where: short stacking energy: -85.667 Base-Backbone interact. energy: -0.541 local terms energy: -100.783803 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -23.112 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: 325 Temperature: 1.150000 Total energy: -239.201314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.201314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.659535 (E_RNA) where: Base-Base interactions energy: -145.650 where: short stacking energy: -83.075 Base-Backbone interact. energy: -0.822 local terms energy: -93.187578 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -22.721 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -242.364380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.364380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.485479 (E_RNA) where: Base-Base interactions energy: -148.224 where: short stacking energy: -79.591 Base-Backbone interact. energy: -0.544 local terms energy: -93.716651 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -22.401 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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -208.978166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.978166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.149673 (E_RNA) where: Base-Base interactions energy: -127.547 where: short stacking energy: -72.042 Base-Backbone interact. energy: -0.223 local terms energy: -81.380237 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -14.088 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -209.887744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.887744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.413462 (E_RNA) where: Base-Base interactions energy: -122.136 where: short stacking energy: -75.952 Base-Backbone interact. energy: -0.128 local terms energy: -88.149118 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -19.259 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: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -190.372917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.372917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.863875 (E_RNA) where: Base-Base interactions energy: -119.649 where: short stacking energy: -62.368 Base-Backbone interact. energy: -0.381 local terms energy: -70.833895 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -11.326 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: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -330.817957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.817957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.881863 (E_RNA) where: Base-Base interactions energy: -216.907 where: short stacking energy: -117.596 Base-Backbone interact. energy: -1.125 local terms energy: -112.849957 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -30.224 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: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -297.536724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.536724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.566170 (E_RNA) where: Base-Base interactions energy: -186.324 where: short stacking energy: -93.830 Base-Backbone interact. energy: -2.043 local terms energy: -109.199642 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -27.743 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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -261.505326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.505326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.896015 (E_RNA) where: Base-Base interactions energy: -174.915 where: short stacking energy: -98.352 Base-Backbone interact. energy: -0.054 local terms energy: -87.926843 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -247.138289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.138289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.508686 (E_RNA) where: Base-Base interactions energy: -147.703 where: short stacking energy: -89.358 Base-Backbone interact. energy: -0.240 local terms energy: -100.565121 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -256.244078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.244078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.271187 (E_RNA) where: Base-Base interactions energy: -171.240 where: short stacking energy: -78.232 Base-Backbone interact. energy: -0.207 local terms energy: -84.824400 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -12.986 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -246.991041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.991041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.019408 (E_RNA) where: Base-Base interactions energy: -160.255 where: short stacking energy: -90.000 Base-Backbone interact. energy: -0.213 local terms energy: -86.551425 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -219.029992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.029992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.111174 (E_RNA) where: Base-Base interactions energy: -136.964 where: short stacking energy: -73.944 Base-Backbone interact. energy: -0.382 local terms energy: -81.765232 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -15.412 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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -228.554933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.554933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.776870 (E_RNA) where: Base-Base interactions energy: -146.038 where: short stacking energy: -85.770 Base-Backbone interact. energy: -0.012 local terms energy: -83.726732 where: bonds (distance) C4'-P energy: -10.229 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -222.430806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.430806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.871171 (E_RNA) where: Base-Base interactions energy: -133.389 where: short stacking energy: -69.977 Base-Backbone interact. energy: -0.311 local terms energy: -89.171930 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -17.035 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -194.596463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.596463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.978201 (E_RNA) where: Base-Base interactions energy: -121.033 where: short stacking energy: -64.053 Base-Backbone interact. energy: -0.546 local terms energy: -73.399110 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -9.773 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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -325.904617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.904617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.166126 (E_RNA) where: Base-Base interactions energy: -216.484 where: short stacking energy: -115.787 Base-Backbone interact. energy: -2.520 local terms energy: -107.162893 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -27.848 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: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -283.999439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.999439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.002299 (E_RNA) where: Base-Base interactions energy: -191.119 where: short stacking energy: -103.303 Base-Backbone interact. energy: -0.395 local terms energy: -92.487875 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -296.705590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.705590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.705590 (E_RNA) where: Base-Base interactions energy: -192.477 where: short stacking energy: -103.713 Base-Backbone interact. energy: -0.504 local terms energy: -103.724172 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -248.530338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.530338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.575821 (E_RNA) where: Base-Base interactions energy: -163.061 where: short stacking energy: -75.341 Base-Backbone interact. energy: -0.096 local terms energy: -85.418637 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -13.129 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: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -241.842061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.842061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.332308 (E_RNA) where: Base-Base interactions energy: -148.045 where: short stacking energy: -95.385 Base-Backbone interact. energy: -1.323 local terms energy: -92.963805 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -23.437 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: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -231.452928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.452928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.543431 (E_RNA) where: Base-Base interactions energy: -145.530 where: short stacking energy: -81.899 Base-Backbone interact. energy: -0.384 local terms energy: -85.628939 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -221.787857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.787857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.968500 (E_RNA) where: Base-Base interactions energy: -138.267 where: short stacking energy: -72.257 Base-Backbone interact. energy: -0.348 local terms energy: -83.352885 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -240.318352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.318352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.463141 (E_RNA) where: Base-Base interactions energy: -152.393 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.007 local terms energy: -88.062775 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -22.077 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: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -195.467370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.467370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.983984 (E_RNA) where: Base-Base interactions energy: -126.799 where: short stacking energy: -73.742 Base-Backbone interact. energy: -0.332 local terms energy: -69.853583 where: bonds (distance) C4'-P energy: -7.973 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -177.137211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.137211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.272154 (E_RNA) where: Base-Base interactions energy: -100.168 where: short stacking energy: -50.174 Base-Backbone interact. energy: 1.167 local terms energy: -78.271453 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -328.666370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.666370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.666370 (E_RNA) where: Base-Base interactions energy: -214.919 where: short stacking energy: -101.573 Base-Backbone interact. energy: -1.600 local terms energy: -112.146733 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -285.199360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.199360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.979535 (E_RNA) where: Base-Base interactions energy: -183.220 where: short stacking energy: -104.941 Base-Backbone interact. energy: 0.547 local terms energy: -103.306520 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -293.410058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.410058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.496802 (E_RNA) where: Base-Base interactions energy: -196.620 where: short stacking energy: -105.473 Base-Backbone interact. energy: -0.071 local terms energy: -96.805808 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -27.276 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: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -241.896262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.896262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.025691 (E_RNA) where: Base-Base interactions energy: -145.428 where: short stacking energy: -80.362 Base-Backbone interact. energy: -0.207 local terms energy: -96.390586 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -17.587 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: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -240.399571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.399571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.454019 (E_RNA) where: Base-Base interactions energy: -153.051 where: short stacking energy: -84.182 Base-Backbone interact. energy: -1.458 local terms energy: -85.944647 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -22.781 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: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -211.479452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.479452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.482457 (E_RNA) where: Base-Base interactions energy: -134.603 where: short stacking energy: -83.641 Base-Backbone interact. energy: -0.482 local terms energy: -77.398228 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -250.716334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.716334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.933982 (E_RNA) where: Base-Base interactions energy: -155.252 where: short stacking energy: -91.163 Base-Backbone interact. energy: -1.255 local terms energy: -94.427894 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -225.536597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.536597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.580798 (E_RNA) where: Base-Base interactions energy: -134.264 where: short stacking energy: -58.058 Base-Backbone interact. energy: -2.779 local terms energy: -88.537955 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -207.607742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.607742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.832644 (E_RNA) where: Base-Base interactions energy: -130.291 where: short stacking energy: -75.700 Base-Backbone interact. energy: -0.231 local terms energy: -77.310613 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -18.343 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: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -197.935239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.935239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.906963 (E_RNA) where: Base-Base interactions energy: -127.735 where: short stacking energy: -74.872 Base-Backbone interact. energy: -0.513 local terms energy: -70.659217 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -320.701599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.701599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.719208 (E_RNA) where: Base-Base interactions energy: -212.376 where: short stacking energy: -106.065 Base-Backbone interact. energy: -4.074 local terms energy: -104.269317 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -26.172 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: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -304.848218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.848218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.848218 (E_RNA) where: Base-Base interactions energy: -194.588 where: short stacking energy: -105.075 Base-Backbone interact. energy: -0.495 local terms energy: -109.765256 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -25.613 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: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -273.777249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.777249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.092303 (E_RNA) where: Base-Base interactions energy: -174.321 where: short stacking energy: -91.510 Base-Backbone interact. energy: -1.226 local terms energy: -98.546126 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -24.993 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: 329 Temperature: 1.050000 Total energy: -251.076608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.076608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.142298 (E_RNA) where: Base-Base interactions energy: -157.849 where: short stacking energy: -92.472 Base-Backbone interact. energy: -0.044 local terms energy: -93.249737 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -255.277302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.277302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.327895 (E_RNA) where: Base-Base interactions energy: -159.316 where: short stacking energy: -92.189 Base-Backbone interact. energy: -1.100 local terms energy: -94.912024 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -234.080334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.080334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.177811 (E_RNA) where: Base-Base interactions energy: -133.941 where: short stacking energy: -72.118 Base-Backbone interact. energy: -1.094 local terms energy: -99.143052 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -233.728379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.728379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.801995 (E_RNA) where: Base-Base interactions energy: -149.872 where: short stacking energy: -87.735 Base-Backbone interact. energy: -0.244 local terms energy: -83.685632 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -18.306 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: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -214.353764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.353764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.363590 (E_RNA) where: Base-Base interactions energy: -146.635 where: short stacking energy: -68.804 Base-Backbone interact. energy: -0.202 local terms energy: -67.525810 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: 0.788 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -221.071843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.071843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.337957 (E_RNA) where: Base-Base interactions energy: -142.589 where: short stacking energy: -78.997 Base-Backbone interact. energy: -1.359 local terms energy: -77.389077 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -15.739 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: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -184.298880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.298880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.750792 (E_RNA) where: Base-Base interactions energy: -112.529 where: short stacking energy: -68.416 Base-Backbone interact. energy: -0.025 local terms energy: -72.196205 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -8.590 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -323.208727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.208727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.266317 (E_RNA) where: Base-Base interactions energy: -205.803 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.133 local terms energy: -117.330544 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -327.469134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.469134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.556008 (E_RNA) where: Base-Base interactions energy: -212.401 where: short stacking energy: -115.749 Base-Backbone interact. energy: -1.079 local terms energy: -114.075698 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -265.955304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.955304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.013124 (E_RNA) where: Base-Base interactions energy: -160.469 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.321 local terms energy: -105.222797 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -250.378494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.378494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.618920 (E_RNA) where: Base-Base interactions energy: -152.927 where: short stacking energy: -81.090 Base-Backbone interact. energy: -0.376 local terms energy: -97.315944 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -250.850963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.850963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.939625 (E_RNA) where: Base-Base interactions energy: -160.649 where: short stacking energy: -97.844 Base-Backbone interact. energy: 0.140 local terms energy: -90.430190 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -249.826022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.826022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.986341 (E_RNA) where: Base-Base interactions energy: -147.677 where: short stacking energy: -86.898 Base-Backbone interact. energy: -0.963 local terms energy: -101.346969 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -225.565686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.565686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.602476 (E_RNA) where: Base-Base interactions energy: -145.047 where: short stacking energy: -81.494 Base-Backbone interact. energy: -0.763 local terms energy: -79.792925 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -213.170707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.170707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.296658 (E_RNA) where: Base-Base interactions energy: -130.335 where: short stacking energy: -73.462 Base-Backbone interact. energy: 0.572 local terms energy: -83.533502 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -13.010 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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -208.287529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.287529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.618247 (E_RNA) where: Base-Base interactions energy: -128.972 where: short stacking energy: -69.656 Base-Backbone interact. energy: -0.015 local terms energy: -79.631298 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -14.519 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: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -200.341762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.341762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.345188 (E_RNA) where: Base-Base interactions energy: -123.244 where: short stacking energy: -62.025 Base-Backbone interact. energy: 0.011 local terms energy: -79.112494 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 2.003 (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: 331 Temperature: 0.900000 Total energy: -318.247073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.247073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.247073 (E_RNA) where: Base-Base interactions energy: -213.750 where: short stacking energy: -116.602 Base-Backbone interact. energy: -0.298 local terms energy: -104.199681 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -326.061892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.061892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.094666 (E_RNA) where: Base-Base interactions energy: -220.306 where: short stacking energy: -112.518 Base-Backbone interact. energy: -0.069 local terms energy: -105.719683 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -268.208350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.208350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.294205 (E_RNA) where: Base-Base interactions energy: -167.643 where: short stacking energy: -99.587 Base-Backbone interact. energy: -0.110 local terms energy: -100.540848 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -22.000 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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -265.252821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.252821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.261426 (E_RNA) where: Base-Base interactions energy: -161.658 where: short stacking energy: -87.157 Base-Backbone interact. energy: -0.452 local terms energy: -103.150845 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -19.980 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: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -241.797233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.797233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.834461 (E_RNA) where: Base-Base interactions energy: -147.531 where: short stacking energy: -78.632 Base-Backbone interact. energy: -0.752 local terms energy: -93.551196 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -231.168290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.168290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.192715 (E_RNA) where: Base-Base interactions energy: -143.337 where: short stacking energy: -76.944 Base-Backbone interact. energy: -0.774 local terms energy: -87.081986 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -275.000110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.000110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.000110 (E_RNA) where: Base-Base interactions energy: -172.632 where: short stacking energy: -103.694 Base-Backbone interact. energy: 0.842 local terms energy: -103.209568 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -237.916778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.916778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.025425 (E_RNA) where: Base-Base interactions energy: -150.166 where: short stacking energy: -88.728 Base-Backbone interact. energy: -0.169 local terms energy: -87.689795 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -213.825339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.825339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.178456 (E_RNA) where: Base-Base interactions energy: -134.164 where: short stacking energy: -77.671 Base-Backbone interact. energy: 3.680 local terms energy: -83.694505 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -16.220 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: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -190.021013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.021013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.083031 (E_RNA) where: Base-Base interactions energy: -115.318 where: short stacking energy: -61.717 Base-Backbone interact. energy: -0.397 local terms energy: -74.368311 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -323.361368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.361368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.459431 (E_RNA) where: Base-Base interactions energy: -214.600 where: short stacking energy: -109.523 Base-Backbone interact. energy: -0.381 local terms energy: -108.477932 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -301.457627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.457627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.740018 (E_RNA) where: Base-Base interactions energy: -194.690 where: short stacking energy: -99.145 Base-Backbone interact. energy: -1.405 local terms energy: -105.645510 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -286.556347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.556347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.568307 (E_RNA) where: Base-Base interactions energy: -182.540 where: short stacking energy: -99.632 Base-Backbone interact. energy: -0.237 local terms energy: -103.791431 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -28.463 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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -249.247688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.247688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.254661 (E_RNA) where: Base-Base interactions energy: -164.184 where: short stacking energy: -93.530 Base-Backbone interact. energy: -0.411 local terms energy: -84.659552 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -248.554961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.554961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.644189 (E_RNA) where: Base-Base interactions energy: -155.904 where: short stacking energy: -83.087 Base-Backbone interact. energy: -0.550 local terms energy: -92.189362 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -241.814358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.814358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.823557 (E_RNA) where: Base-Base interactions energy: -158.718 where: short stacking energy: -96.105 Base-Backbone interact. energy: -0.691 local terms energy: -82.414285 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -216.258192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.258192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.281449 (E_RNA) where: Base-Base interactions energy: -139.855 where: short stacking energy: -84.721 Base-Backbone interact. energy: -0.277 local terms energy: -77.150078 where: bonds (distance) C4'-P energy: -5.468 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -230.580312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.580312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.744328 (E_RNA) where: Base-Base interactions energy: -154.738 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.683 local terms energy: -75.323387 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -9.857 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -204.188997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.188997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.195903 (E_RNA) where: Base-Base interactions energy: -122.506 where: short stacking energy: -66.019 Base-Backbone interact. energy: -0.287 local terms energy: -81.402195 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -16.709 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: 332 Temperature: 1.350000 Total energy: -200.821400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.821400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.379548 (E_RNA) where: Base-Base interactions energy: -116.698 where: short stacking energy: -59.934 Base-Backbone interact. energy: -0.231 local terms energy: -84.451015 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -16.619 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: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -332.493665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.493665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.504269 (E_RNA) where: Base-Base interactions energy: -224.284 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.991 local terms energy: -107.229889 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -301.905949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.905949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.926343 (E_RNA) where: Base-Base interactions energy: -203.616 where: short stacking energy: -107.688 Base-Backbone interact. energy: 0.883 local terms energy: -99.194065 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -299.004390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.004390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.004390 (E_RNA) where: Base-Base interactions energy: -188.247 where: short stacking energy: -102.719 Base-Backbone interact. energy: -1.309 local terms energy: -109.448862 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -258.750582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.750582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.849377 (E_RNA) where: Base-Base interactions energy: -167.494 where: short stacking energy: -87.498 Base-Backbone interact. energy: 0.680 local terms energy: -92.035846 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -244.814431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.814431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.998207 (E_RNA) where: Base-Base interactions energy: -150.903 where: short stacking energy: -86.805 Base-Backbone interact. energy: -0.197 local terms energy: -93.897574 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -245.819428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.819428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.889656 (E_RNA) where: Base-Base interactions energy: -152.869 where: short stacking energy: -86.561 Base-Backbone interact. energy: -0.330 local terms energy: -92.691010 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -18.390 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -196.750425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.750425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.277351 (E_RNA) where: Base-Base interactions energy: -126.660 where: short stacking energy: -69.438 Base-Backbone interact. energy: -0.424 local terms energy: -70.192890 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -16.412 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: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -216.051715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.051715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.132802 (E_RNA) where: Base-Base interactions energy: -137.966 where: short stacking energy: -77.643 Base-Backbone interact. energy: -0.700 local terms energy: -77.467420 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -208.394585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.394585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.138258 (E_RNA) where: Base-Base interactions energy: -127.286 where: short stacking energy: -74.718 Base-Backbone interact. energy: -0.644 local terms energy: -81.208465 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -15.105 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: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -187.939363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.939363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.765853 (E_RNA) where: Base-Base interactions energy: -108.214 where: short stacking energy: -62.079 Base-Backbone interact. energy: 1.024 local terms energy: -83.575880 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -335.439496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.439496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.440282 (E_RNA) where: Base-Base interactions energy: -220.143 where: short stacking energy: -111.705 Base-Backbone interact. energy: -1.645 local terms energy: -113.652921 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -308.667377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.667377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.850194 (E_RNA) where: Base-Base interactions energy: -204.180 where: short stacking energy: -105.668 Base-Backbone interact. energy: -0.262 local terms energy: -104.408076 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -25.779 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: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -277.689478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.689478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.702926 (E_RNA) where: Base-Base interactions energy: -171.144 where: short stacking energy: -97.337 Base-Backbone interact. energy: -0.321 local terms energy: -106.238310 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -270.153217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.153217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.325308 (E_RNA) where: Base-Base interactions energy: -171.656 where: short stacking energy: -104.994 Base-Backbone interact. energy: -0.772 local terms energy: -97.896698 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -25.013 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: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -241.524530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.524530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.524530 (E_RNA) where: Base-Base interactions energy: -145.690 where: short stacking energy: -82.567 Base-Backbone interact. energy: 0.189 local terms energy: -96.023870 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -231.562606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.562606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.766929 (E_RNA) where: Base-Base interactions energy: -139.274 where: short stacking energy: -70.866 Base-Backbone interact. energy: -0.060 local terms energy: -92.433289 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -20.270 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: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -227.295660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.295660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.815312 (E_RNA) where: Base-Base interactions energy: -136.593 where: short stacking energy: -73.407 Base-Backbone interact. energy: 0.349 local terms energy: -91.571491 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -16.691 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -227.184415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.184415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.792178 (E_RNA) where: Base-Base interactions energy: -143.637 where: short stacking energy: -79.994 Base-Backbone interact. energy: -0.722 local terms energy: -85.433799 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -205.364838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.364838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.330425 (E_RNA) where: Base-Base interactions energy: -120.771 where: short stacking energy: -69.035 Base-Backbone interact. energy: -0.922 local terms energy: -85.637366 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -177.226590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.226590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.314529 (E_RNA) where: Base-Base interactions energy: -101.699 where: short stacking energy: -49.535 Base-Backbone interact. energy: -0.517 local terms energy: -77.098636 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -3.183 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -327.679862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.679862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.762888 (E_RNA) where: Base-Base interactions energy: -219.579 where: short stacking energy: -109.541 Base-Backbone interact. energy: -2.149 local terms energy: -106.034172 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -287.192980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.192980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.205904 (E_RNA) where: Base-Base interactions energy: -183.237 where: short stacking energy: -100.260 Base-Backbone interact. energy: -0.320 local terms energy: -103.649127 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -304.470310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.470310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.527573 (E_RNA) where: Base-Base interactions energy: -202.999 where: short stacking energy: -110.614 Base-Backbone interact. energy: -0.125 local terms energy: -101.403132 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -257.576538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.576538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.617455 (E_RNA) where: Base-Base interactions energy: -160.349 where: short stacking energy: -75.140 Base-Backbone interact. energy: -0.073 local terms energy: -97.194948 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -259.705424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.705424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.782951 (E_RNA) where: Base-Base interactions energy: -157.602 where: short stacking energy: -88.339 Base-Backbone interact. energy: -0.109 local terms energy: -102.072428 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -26.796 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -223.687526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.687526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.101539 (E_RNA) where: Base-Base interactions energy: -131.271 where: short stacking energy: -78.129 Base-Backbone interact. energy: -0.009 local terms energy: -92.822076 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -14.184 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: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -226.669294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.669294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.733019 (E_RNA) where: Base-Base interactions energy: -143.015 where: short stacking energy: -82.829 Base-Backbone interact. energy: -0.950 local terms energy: -82.767835 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -19.927 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: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -229.565885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.565885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.698223 (E_RNA) where: Base-Base interactions energy: -138.687 where: short stacking energy: -75.309 Base-Backbone interact. energy: 0.736 local terms energy: -91.747461 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -20.968 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: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -203.010649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.010649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.069461 (E_RNA) where: Base-Base interactions energy: -116.800 where: short stacking energy: -57.458 Base-Backbone interact. energy: 0.252 local terms energy: -86.520851 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -173.708674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.708674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.342875 (E_RNA) where: Base-Base interactions energy: -110.980 where: short stacking energy: -62.296 Base-Backbone interact. energy: -0.297 local terms energy: -63.065171 where: bonds (distance) C4'-P energy: -4.381 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -12.731 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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -330.757301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.757301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.074217 (E_RNA) where: Base-Base interactions energy: -217.493 where: short stacking energy: -118.598 Base-Backbone interact. energy: -1.934 local terms energy: -111.647277 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -31.386 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: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -282.452572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.452572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.453137 (E_RNA) where: Base-Base interactions energy: -185.447 where: short stacking energy: -106.471 Base-Backbone interact. energy: -0.011 local terms energy: -96.995282 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -298.708560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.708560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.998625 (E_RNA) where: Base-Base interactions energy: -191.564 where: short stacking energy: -100.108 Base-Backbone interact. energy: -0.208 local terms energy: -107.226980 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -256.403122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.403122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.550953 (E_RNA) where: Base-Base interactions energy: -162.535 where: short stacking energy: -100.330 Base-Backbone interact. energy: -0.067 local terms energy: -93.949068 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -21.953 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: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -250.555527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.555527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.981306 (E_RNA) where: Base-Base interactions energy: -156.062 where: short stacking energy: -86.278 Base-Backbone interact. energy: 0.391 local terms energy: -95.310380 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -19.539 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -236.542691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.542691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.639739 (E_RNA) where: Base-Base interactions energy: -141.536 where: short stacking energy: -77.689 Base-Backbone interact. energy: -0.107 local terms energy: -94.996584 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -243.869726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.869726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.966095 (E_RNA) where: Base-Base interactions energy: -153.668 where: short stacking energy: -90.149 Base-Backbone interact. energy: -0.318 local terms energy: -89.979943 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -227.032584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.032584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.088627 (E_RNA) where: Base-Base interactions energy: -150.395 where: short stacking energy: -81.782 Base-Backbone interact. energy: 0.735 local terms energy: -77.428652 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -163.624025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.624025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.496855 (E_RNA) where: Base-Base interactions energy: -98.968 where: short stacking energy: -60.666 Base-Backbone interact. energy: -0.391 local terms energy: -68.137856 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -172.121391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.121391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.411345 (E_RNA) where: Base-Base interactions energy: -106.089 where: short stacking energy: -56.502 Base-Backbone interact. energy: 0.554 local terms energy: -70.876668 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -324.668662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.668662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.825248 (E_RNA) where: Base-Base interactions energy: -213.159 where: short stacking energy: -111.027 Base-Backbone interact. energy: 0.012 local terms energy: -111.678127 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -32.001 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -314.584790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.584790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.584790 (E_RNA) where: Base-Base interactions energy: -208.816 where: short stacking energy: -111.430 Base-Backbone interact. energy: -0.580 local terms energy: -105.189319 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -262.092425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.092425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.272571 (E_RNA) where: Base-Base interactions energy: -161.776 where: short stacking energy: -96.190 Base-Backbone interact. energy: -0.028 local terms energy: -100.469128 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -22.634 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: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -258.958751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.958751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.114593 (E_RNA) where: Base-Base interactions energy: -156.392 where: short stacking energy: -91.868 Base-Backbone interact. energy: -0.020 local terms energy: -102.702272 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -251.536561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.536561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.665109 (E_RNA) where: Base-Base interactions energy: -156.535 where: short stacking energy: -88.115 Base-Backbone interact. energy: -0.132 local terms energy: -94.998416 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -25.525 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -243.662510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.662510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.785756 (E_RNA) where: Base-Base interactions energy: -156.474 where: short stacking energy: -94.500 Base-Backbone interact. energy: -0.179 local terms energy: -87.133510 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -22.666 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: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -237.387413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.387413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.449180 (E_RNA) where: Base-Base interactions energy: -146.348 where: short stacking energy: -82.621 Base-Backbone interact. energy: -0.348 local terms energy: -90.753663 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -17.522 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: 337 Temperature: 1.250000 Total energy: -220.581232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.581232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.447011 (E_RNA) where: Base-Base interactions energy: -140.513 where: short stacking energy: -80.623 Base-Backbone interact. energy: 0.004 local terms energy: -81.937873 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -151.980028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.980028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.476231 (E_RNA) where: Base-Base interactions energy: -91.014 where: short stacking energy: -43.923 Base-Backbone interact. energy: -0.287 local terms energy: -63.175257 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -158.926369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.926369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.368527 (E_RNA) where: Base-Base interactions energy: -95.559 where: short stacking energy: -46.344 Base-Backbone interact. energy: -1.179 local terms energy: -66.631088 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. 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: -309.158821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.158821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.170299 (E_RNA) where: Base-Base interactions energy: -198.814 where: short stacking energy: -108.189 Base-Backbone interact. energy: -1.561 local terms energy: -108.795287 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -327.366316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.366316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.366316 (E_RNA) where: Base-Base interactions energy: -217.750 where: short stacking energy: -114.860 Base-Backbone interact. energy: -1.388 local terms energy: -108.228360 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -27.595 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: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -262.659901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.659901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.659901 (E_RNA) where: Base-Base interactions energy: -161.511 where: short stacking energy: -94.755 Base-Backbone interact. energy: -0.545 local terms energy: -100.603783 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -22.864 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: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -258.587441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.587441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.662882 (E_RNA) where: Base-Base interactions energy: -151.617 where: short stacking energy: -95.748 Base-Backbone interact. energy: -0.162 local terms energy: -106.883630 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -246.493099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.493099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.950163 (E_RNA) where: Base-Base interactions energy: -155.810 where: short stacking energy: -83.996 Base-Backbone interact. energy: -0.019 local terms energy: -91.121476 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -16.243 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: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -249.110425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.110425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.197214 (E_RNA) where: Base-Base interactions energy: -155.734 where: short stacking energy: -87.869 Base-Backbone interact. energy: -0.404 local terms energy: -93.059059 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -19.175 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: 338 Temperature: 1.200000 Total energy: -224.166974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.166974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.795874 (E_RNA) where: Base-Base interactions energy: -134.456 where: short stacking energy: -76.968 Base-Backbone interact. energy: 0.286 local terms energy: -90.626794 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -232.632753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.632753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.571634 (E_RNA) where: Base-Base interactions energy: -148.654 where: short stacking energy: -91.368 Base-Backbone interact. energy: -0.668 local terms energy: -85.249523 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 1.939 (S_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: 338 Temperature: 1.300000 Total energy: -176.770351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.770351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.160228 (E_RNA) where: Base-Base interactions energy: -116.341 where: short stacking energy: -57.067 Base-Backbone interact. energy: 2.053 local terms energy: -63.872153 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -196.552134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.552134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.657213 (E_RNA) where: Base-Base interactions energy: -122.847 where: short stacking energy: -59.271 Base-Backbone interact. energy: -0.448 local terms energy: -73.361484 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -310.757348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.757348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.757348 (E_RNA) where: Base-Base interactions energy: -201.680 where: short stacking energy: -107.211 Base-Backbone interact. energy: -0.773 local terms energy: -108.304201 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -323.492473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.492473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.805793 (E_RNA) where: Base-Base interactions energy: -220.094 where: short stacking energy: -119.347 Base-Backbone interact. energy: -0.734 local terms energy: -102.978650 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -29.644 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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -271.109649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.109649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.128650 (E_RNA) where: Base-Base interactions energy: -164.316 where: short stacking energy: -100.003 Base-Backbone interact. energy: -0.942 local terms energy: -105.871127 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -28.911 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: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -246.229715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.229715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.432429 (E_RNA) where: Base-Base interactions energy: -150.125 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.049 local terms energy: -96.258871 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -238.616372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.616372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.713972 (E_RNA) where: Base-Base interactions energy: -148.459 where: short stacking energy: -71.676 Base-Backbone interact. energy: -0.270 local terms energy: -89.984760 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -237.531487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.531487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.709986 (E_RNA) where: Base-Base interactions energy: -138.758 where: short stacking energy: -83.745 Base-Backbone interact. energy: -0.905 local terms energy: -98.047407 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -20.675 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -228.368595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.368595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.067071 (E_RNA) where: Base-Base interactions energy: -136.063 where: short stacking energy: -78.633 Base-Backbone interact. energy: -0.989 local terms energy: -94.015271 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -230.234562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.234562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.897975 (E_RNA) where: Base-Base interactions energy: -136.249 where: short stacking energy: -80.598 Base-Backbone interact. energy: -0.360 local terms energy: -94.289478 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -23.747 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: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -168.599937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.599937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.856077 (E_RNA) where: Base-Base interactions energy: -111.355 where: short stacking energy: -58.326 Base-Backbone interact. energy: -0.446 local terms energy: -58.054408 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -211.741767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.741767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.003846 (E_RNA) where: Base-Base interactions energy: -127.602 where: short stacking energy: -66.378 Base-Backbone interact. energy: -0.304 local terms energy: -84.097269 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -10.453 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: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -311.378468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.378468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.378468 (E_RNA) where: Base-Base interactions energy: -203.303 where: short stacking energy: -108.235 Base-Backbone interact. energy: -0.597 local terms energy: -107.477633 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -314.486124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.486124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.773640 (E_RNA) where: Base-Base interactions energy: -211.657 where: short stacking energy: -108.654 Base-Backbone interact. energy: -1.167 local terms energy: -101.949478 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -24.461 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: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -267.874936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.874936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.901793 (E_RNA) where: Base-Base interactions energy: -169.584 where: short stacking energy: -103.943 Base-Backbone interact. energy: -0.408 local terms energy: -97.910345 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -252.838579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.838579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.882308 (E_RNA) where: Base-Base interactions energy: -155.654 where: short stacking energy: -101.054 Base-Backbone interact. energy: -0.013 local terms energy: -97.215427 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -26.164 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: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -254.194325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.194325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.344758 (E_RNA) where: Base-Base interactions energy: -163.418 where: short stacking energy: -92.158 Base-Backbone interact. energy: -0.013 local terms energy: -90.913494 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -225.164987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.164987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.223638 (E_RNA) where: Base-Base interactions energy: -136.284 where: short stacking energy: -77.781 Base-Backbone interact. energy: 0.166 local terms energy: -89.105183 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -233.728770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.728770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.936234 (E_RNA) where: Base-Base interactions energy: -143.422 where: short stacking energy: -80.248 Base-Backbone interact. energy: -0.247 local terms energy: -90.266849 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -17.070 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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -215.618683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.618683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.827480 (E_RNA) where: Base-Base interactions energy: -131.200 where: short stacking energy: -72.123 Base-Backbone interact. energy: -1.102 local terms energy: -84.524852 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -224.893166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.893166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.893166 (E_RNA) where: Base-Base interactions energy: -151.799 where: short stacking energy: -86.118 Base-Backbone interact. energy: -0.229 local terms energy: -72.864871 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -181.416342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.416342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.865000 (E_RNA) where: Base-Base interactions energy: -115.157 where: short stacking energy: -69.632 Base-Backbone interact. energy: 0.016 local terms energy: -68.724466 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -305.731699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.731699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.731699 (E_RNA) where: Base-Base interactions energy: -196.390 where: short stacking energy: -111.318 Base-Backbone interact. energy: -1.589 local terms energy: -107.752139 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -327.827362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.827362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.853465 (E_RNA) where: Base-Base interactions energy: -216.639 where: short stacking energy: -108.889 Base-Backbone interact. energy: -2.411 local terms energy: -108.803262 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -275.812927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.812927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.812927 (E_RNA) where: Base-Base interactions energy: -171.130 where: short stacking energy: -106.772 Base-Backbone interact. energy: -1.056 local terms energy: -103.626085 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -263.786793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.786793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.820959 (E_RNA) where: Base-Base interactions energy: -168.040 where: short stacking energy: -97.378 Base-Backbone interact. energy: -0.265 local terms energy: -95.515790 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -24.308 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -249.540248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.540248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.540248 (E_RNA) where: Base-Base interactions energy: -151.862 where: short stacking energy: -85.692 Base-Backbone interact. energy: 0.349 local terms energy: -98.027203 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -230.141078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.141078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.258168 (E_RNA) where: Base-Base interactions energy: -142.621 where: short stacking energy: -76.695 Base-Backbone interact. energy: -0.295 local terms energy: -87.341304 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -15.724 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: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -231.097307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.097307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.637797 (E_RNA) where: Base-Base interactions energy: -137.822 where: short stacking energy: -86.017 Base-Backbone interact. energy: -0.496 local terms energy: -93.320178 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -218.145518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.145518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.202051 (E_RNA) where: Base-Base interactions energy: -140.728 where: short stacking energy: -82.850 Base-Backbone interact. energy: -1.102 local terms energy: -76.372028 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -17.511 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: 341 Temperature: 1.300000 Total energy: -227.968947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.968947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.972377 (E_RNA) where: Base-Base interactions energy: -144.955 where: short stacking energy: -75.715 Base-Backbone interact. energy: -2.646 local terms energy: -80.372032 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -215.023843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.023843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.069712 (E_RNA) where: Base-Base interactions energy: -131.452 where: short stacking energy: -60.632 Base-Backbone interact. energy: -1.120 local terms energy: -82.497837 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -322.161494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.161494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.214756 (E_RNA) where: Base-Base interactions energy: -215.904 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.401 local terms energy: -105.909939 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -311.160077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.160077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.214081 (E_RNA) where: Base-Base interactions energy: -200.913 where: short stacking energy: -110.298 Base-Backbone interact. energy: 0.201 local terms energy: -110.502403 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -29.967 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -267.367844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.367844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.817366 (E_RNA) where: Base-Base interactions energy: -171.793 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.271 local terms energy: -95.754044 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -20.510 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: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -257.945465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.945465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.964410 (E_RNA) where: Base-Base interactions energy: -164.919 where: short stacking energy: -91.850 Base-Backbone interact. energy: -0.101 local terms energy: -92.944189 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -248.603031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.603031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.925055 (E_RNA) where: Base-Base interactions energy: -151.364 where: short stacking energy: -87.009 Base-Backbone interact. energy: -0.368 local terms energy: -97.193185 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -24.892 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -244.404656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.404656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.607128 (E_RNA) where: Base-Base interactions energy: -155.069 where: short stacking energy: -95.314 Base-Backbone interact. energy: -0.086 local terms energy: -89.452316 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -24.476 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: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -218.502239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.502239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.610841 (E_RNA) where: Base-Base interactions energy: -139.364 where: short stacking energy: -77.056 Base-Backbone interact. energy: -0.104 local terms energy: -79.143325 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -213.695954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.695954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.381061 (E_RNA) where: Base-Base interactions energy: -136.560 where: short stacking energy: -73.898 Base-Backbone interact. energy: -0.354 local terms energy: -77.466889 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -14.264 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -224.203155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.203155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.387959 (E_RNA) where: Base-Base interactions energy: -138.766 where: short stacking energy: -80.575 Base-Backbone interact. energy: -0.081 local terms energy: -85.540570 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -23.490 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: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -190.356456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.356456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.044854 (E_RNA) where: Base-Base interactions energy: -114.422 where: short stacking energy: -68.913 Base-Backbone interact. energy: -0.871 local terms energy: -76.751788 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -323.019608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.019608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.019608 (E_RNA) where: Base-Base interactions energy: -210.456 where: short stacking energy: -115.784 Base-Backbone interact. energy: -3.108 local terms energy: -109.455250 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -30.583 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: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -279.619842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.619842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.619842 (E_RNA) where: Base-Base interactions energy: -182.615 where: short stacking energy: -91.600 Base-Backbone interact. energy: -0.031 local terms energy: -96.973781 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -306.824988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.824988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.909395 (E_RNA) where: Base-Base interactions energy: -198.045 where: short stacking energy: -104.257 Base-Backbone interact. energy: -0.162 local terms energy: -108.701872 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -249.111942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.111942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.201767 (E_RNA) where: Base-Base interactions energy: -154.023 where: short stacking energy: -91.752 Base-Backbone interact. energy: -0.023 local terms energy: -95.155482 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -254.761212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.761212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.847341 (E_RNA) where: Base-Base interactions energy: -152.691 where: short stacking energy: -88.731 Base-Backbone interact. energy: -0.095 local terms energy: -102.061301 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -25.045 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: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -242.740733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.740733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.068432 (E_RNA) where: Base-Base interactions energy: -159.201 where: short stacking energy: -78.387 Base-Backbone interact. energy: 1.684 local terms energy: -85.551614 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -9.968 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: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -211.786247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.786247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.888745 (E_RNA) where: Base-Base interactions energy: -131.382 where: short stacking energy: -70.050 Base-Backbone interact. energy: -0.230 local terms energy: -80.277119 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -11.932 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: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -213.075576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.075576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.169092 (E_RNA) where: Base-Base interactions energy: -139.131 where: short stacking energy: -78.974 Base-Backbone interact. energy: -0.063 local terms energy: -73.975451 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -219.136378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.136378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.182048 (E_RNA) where: Base-Base interactions energy: -130.274 where: short stacking energy: -66.711 Base-Backbone interact. energy: -0.306 local terms energy: -88.601372 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -11.577 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: 343 Temperature: 1.350000 Total energy: -191.433754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.433754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.746591 (E_RNA) where: Base-Base interactions energy: -121.933 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.469 local terms energy: -69.344073 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -10.189 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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -315.734925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.734925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.734925 (E_RNA) where: Base-Base interactions energy: -210.485 where: short stacking energy: -113.726 Base-Backbone interact. energy: -0.698 local terms energy: -104.552599 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -280.323833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.323833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.323833 (E_RNA) where: Base-Base interactions energy: -176.540 where: short stacking energy: -93.096 Base-Backbone interact. energy: -0.100 local terms energy: -103.683873 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -299.273839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.273839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.286725 (E_RNA) where: Base-Base interactions energy: -191.504 where: short stacking energy: -105.397 Base-Backbone interact. energy: -0.229 local terms energy: -107.553313 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -259.929894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.929894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.939566 (E_RNA) where: Base-Base interactions energy: -169.462 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.066 local terms energy: -90.412119 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -256.815781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.815781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.873633 (E_RNA) where: Base-Base interactions energy: -160.684 where: short stacking energy: -93.624 Base-Backbone interact. energy: -0.880 local terms energy: -95.309709 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -22.172 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: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -253.388182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.388182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.340061 (E_RNA) where: Base-Base interactions energy: -165.005 where: short stacking energy: -103.765 Base-Backbone interact. energy: -0.688 local terms energy: -88.647661 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -229.451373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.451373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.807845 (E_RNA) where: Base-Base interactions energy: -140.686 where: short stacking energy: -69.648 Base-Backbone interact. energy: 2.132 local terms energy: -91.254536 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -223.698787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.698787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.817988 (E_RNA) where: Base-Base interactions energy: -140.941 where: short stacking energy: -74.720 Base-Backbone interact. energy: -1.205 local terms energy: -81.671838 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -13.101 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: 344 Temperature: 1.300000 Total energy: -231.123303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.123303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.211260 (E_RNA) where: Base-Base interactions energy: -140.304 where: short stacking energy: -70.562 Base-Backbone interact. energy: -0.362 local terms energy: -90.545620 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -214.375577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.375577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.656099 (E_RNA) where: Base-Base interactions energy: -129.933 where: short stacking energy: -70.340 Base-Backbone interact. energy: -1.505 local terms energy: -83.218277 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -14.442 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: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -317.785674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.785674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.006711 (E_RNA) where: Base-Base interactions energy: -212.536 where: short stacking energy: -115.364 Base-Backbone interact. energy: -1.355 local terms energy: -104.115740 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -27.078 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: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -313.315249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.315249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.489925 (E_RNA) where: Base-Base interactions energy: -207.083 where: short stacking energy: -107.814 Base-Backbone interact. energy: -0.232 local terms energy: -106.175056 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -27.550 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: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -275.738659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.738659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.748473 (E_RNA) where: Base-Base interactions energy: -173.257 where: short stacking energy: -85.421 Base-Backbone interact. energy: -0.915 local terms energy: -101.576400 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -260.833598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.833598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.919904 (E_RNA) where: Base-Base interactions energy: -160.471 where: short stacking energy: -86.788 Base-Backbone interact. energy: -0.628 local terms energy: -99.820963 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -21.660 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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -258.604344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.604344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.685248 (E_RNA) where: Base-Base interactions energy: -159.128 where: short stacking energy: -91.993 Base-Backbone interact. energy: 0.046 local terms energy: -99.603722 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -23.705 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: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -230.558505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.558505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.630891 (E_RNA) where: Base-Base interactions energy: -145.022 where: short stacking energy: -78.510 Base-Backbone interact. energy: -0.018 local terms energy: -85.590233 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -19.512 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: 345 Temperature: 1.200000 Total energy: -236.959933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.959933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.994611 (E_RNA) where: Base-Base interactions energy: -144.287 where: short stacking energy: -75.292 Base-Backbone interact. energy: -0.648 local terms energy: -92.060298 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -217.122394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.122394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.204295 (E_RNA) where: Base-Base interactions energy: -136.082 where: short stacking energy: -74.244 Base-Backbone interact. energy: -0.786 local terms energy: -80.337085 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -204.418713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.418713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.580784 (E_RNA) where: Base-Base interactions energy: -120.073 where: short stacking energy: -68.534 Base-Backbone interact. energy: -0.456 local terms energy: -84.051226 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -15.835 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: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -204.460316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.460316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.765147 (E_RNA) where: Base-Base interactions energy: -131.299 where: short stacking energy: -67.404 Base-Backbone interact. energy: -0.096 local terms energy: -73.370412 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -302.801990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.801990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.904353 (E_RNA) where: Base-Base interactions energy: -199.797 where: short stacking energy: -99.948 Base-Backbone interact. energy: -0.565 local terms energy: -102.541660 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -25.128 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -309.157448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.157448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.157448 (E_RNA) where: Base-Base interactions energy: -198.399 where: short stacking energy: -113.908 Base-Backbone interact. energy: -0.963 local terms energy: -109.795745 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -255.987577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.987577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.987577 (E_RNA) where: Base-Base interactions energy: -165.506 where: short stacking energy: -92.065 Base-Backbone interact. energy: -0.602 local terms energy: -89.879601 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -258.015070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.015070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.196966 (E_RNA) where: Base-Base interactions energy: -160.254 where: short stacking energy: -95.733 Base-Backbone interact. energy: -0.287 local terms energy: -97.656440 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -248.208685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.208685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.628356 (E_RNA) where: Base-Base interactions energy: -155.435 where: short stacking energy: -88.662 Base-Backbone interact. energy: -0.052 local terms energy: -93.141025 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -18.483 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: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -236.973768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.973768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.694233 (E_RNA) where: Base-Base interactions energy: -140.177 where: short stacking energy: -84.595 Base-Backbone interact. energy: -0.025 local terms energy: -97.492076 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -23.091 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: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -222.142959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.142959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.764626 (E_RNA) where: Base-Base interactions energy: -132.713 where: short stacking energy: -82.190 Base-Backbone interact. energy: -0.189 local terms energy: -91.862013 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -208.867034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.867034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.878532 (E_RNA) where: Base-Base interactions energy: -133.733 where: short stacking energy: -67.981 Base-Backbone interact. energy: -1.698 local terms energy: -75.447341 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -217.459468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.459468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.867391 (E_RNA) where: Base-Base interactions energy: -140.346 where: short stacking energy: -61.048 Base-Backbone interact. energy: -0.179 local terms energy: -77.341973 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -11.573 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -161.628199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.628199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.902649 (E_RNA) where: Base-Base interactions energy: -88.151 where: short stacking energy: -44.025 Base-Backbone interact. energy: 1.044 local terms energy: -74.796323 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -7.649 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: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -316.440012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.440012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.440012 (E_RNA) where: Base-Base interactions energy: -209.052 where: short stacking energy: -108.351 Base-Backbone interact. energy: -0.435 local terms energy: -106.953500 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -327.559264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.559264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.573879 (E_RNA) where: Base-Base interactions energy: -216.488 where: short stacking energy: -102.649 Base-Backbone interact. energy: -2.227 local terms energy: -108.859425 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -278.907445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.907445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.907445 (E_RNA) where: Base-Base interactions energy: -170.714 where: short stacking energy: -101.875 Base-Backbone interact. energy: -0.588 local terms energy: -107.604899 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -26.319 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -245.461789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.461789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.560038 (E_RNA) where: Base-Base interactions energy: -153.424 where: short stacking energy: -78.120 Base-Backbone interact. energy: -0.583 local terms energy: -91.553718 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -13.878 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: 347 Temperature: 1.100000 Total energy: -241.298510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.298510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.418518 (E_RNA) where: Base-Base interactions energy: -150.751 where: short stacking energy: -91.220 Base-Backbone interact. energy: -0.290 local terms energy: -90.377899 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -21.674 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -236.721821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.721821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.993095 (E_RNA) where: Base-Base interactions energy: -143.584 where: short stacking energy: -85.573 Base-Backbone interact. energy: -0.577 local terms energy: -92.832039 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -17.441 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -243.760194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.760194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.968216 (E_RNA) where: Base-Base interactions energy: -145.188 where: short stacking energy: -91.707 Base-Backbone interact. energy: -0.539 local terms energy: -99.241198 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -224.149066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.149066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.218810 (E_RNA) where: Base-Base interactions energy: -141.304 where: short stacking energy: -79.823 Base-Backbone interact. energy: -1.163 local terms energy: -81.751551 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -17.087 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -199.256541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.256541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.526126 (E_RNA) where: Base-Base interactions energy: -122.795 where: short stacking energy: -72.032 Base-Backbone interact. energy: -0.020 local terms energy: -76.711081 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -14.281 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -188.083475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.083475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.631157 (E_RNA) where: Base-Base interactions energy: -114.017 where: short stacking energy: -67.690 Base-Backbone interact. energy: -0.019 local terms energy: -74.594991 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -12.011 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -320.466407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.466407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.502672 (E_RNA) where: Base-Base interactions energy: -216.805 where: short stacking energy: -113.565 Base-Backbone interact. energy: 0.137 local terms energy: -103.835659 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -309.481067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.481067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.516999 (E_RNA) where: Base-Base interactions energy: -199.939 where: short stacking energy: -99.975 Base-Backbone interact. energy: -0.274 local terms energy: -109.304252 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -29.184 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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -276.685690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.685690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.827546 (E_RNA) where: Base-Base interactions energy: -171.714 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.427 local terms energy: -104.686387 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -26.333 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -239.218778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.218778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.219899 (E_RNA) where: Base-Base interactions energy: -150.046 where: short stacking energy: -83.013 Base-Backbone interact. energy: -0.694 local terms energy: -88.479165 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -17.830 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -254.369654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.369654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.409124 (E_RNA) where: Base-Base interactions energy: -159.098 where: short stacking energy: -87.565 Base-Backbone interact. energy: -0.708 local terms energy: -94.603572 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -242.801967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.801967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.949506 (E_RNA) where: Base-Base interactions energy: -152.780 where: short stacking energy: -90.884 Base-Backbone interact. energy: 0.838 local terms energy: -91.006880 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -22.037 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -229.957098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.957098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.251999 (E_RNA) where: Base-Base interactions energy: -141.153 where: short stacking energy: -78.715 Base-Backbone interact. energy: -0.872 local terms energy: -88.226594 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -14.329 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: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -211.030792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.030792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.534071 (E_RNA) where: Base-Base interactions energy: -130.615 where: short stacking energy: -74.373 Base-Backbone interact. energy: -0.241 local terms energy: -80.678774 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -11.683 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: 348 Temperature: 1.300000 Total energy: -201.737551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.737551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.145551 (E_RNA) where: Base-Base interactions energy: -117.246 where: short stacking energy: -62.040 Base-Backbone interact. energy: -0.150 local terms energy: -84.750158 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -10.872 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: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -194.531795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.531795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.990838 (E_RNA) where: Base-Base interactions energy: -114.799 where: short stacking energy: -64.504 Base-Backbone interact. energy: -0.030 local terms energy: -80.161090 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -14.697 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: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -326.868040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.868040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.868040 (E_RNA) where: Base-Base interactions energy: -216.644 where: short stacking energy: -115.893 Base-Backbone interact. energy: -2.615 local terms energy: -107.609258 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -308.002105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.002105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.006850 (E_RNA) where: Base-Base interactions energy: -203.542 where: short stacking energy: -104.309 Base-Backbone interact. energy: -0.649 local terms energy: -103.816114 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -263.339041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.339041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.415045 (E_RNA) where: Base-Base interactions energy: -170.383 where: short stacking energy: -104.524 Base-Backbone interact. energy: -0.217 local terms energy: -92.815103 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -25.780 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: 349 Temperature: 1.050000 Total energy: -251.765605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.765605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.825934 (E_RNA) where: Base-Base interactions energy: -158.157 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.170 local terms energy: -93.498297 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -236.150166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.150166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.182759 (E_RNA) where: Base-Base interactions energy: -151.556 where: short stacking energy: -86.413 Base-Backbone interact. energy: -0.016 local terms energy: -84.610616 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -14.642 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: 349 Temperature: 1.150000 Total energy: -229.166543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.166543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.207877 (E_RNA) where: Base-Base interactions energy: -137.982 where: short stacking energy: -73.668 Base-Backbone interact. energy: -1.087 local terms energy: -90.139000 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -238.263329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.263329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.506944 (E_RNA) where: Base-Base interactions energy: -147.143 where: short stacking energy: -86.789 Base-Backbone interact. energy: -0.180 local terms energy: -91.183750 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -20.739 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: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -224.890260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.890260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.970191 (E_RNA) where: Base-Base interactions energy: -138.959 where: short stacking energy: -81.083 Base-Backbone interact. energy: -0.150 local terms energy: -85.861406 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -188.520469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.520469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.441501 (E_RNA) where: Base-Base interactions energy: -117.790 where: short stacking energy: -69.286 Base-Backbone interact. energy: -0.019 local terms energy: -71.632121 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -192.750824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.750824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.383690 (E_RNA) where: Base-Base interactions energy: -120.434 where: short stacking energy: -68.576 Base-Backbone interact. energy: -0.526 local terms energy: -73.423416 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -331.410662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.410662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.461169 (E_RNA) where: Base-Base interactions energy: -215.695 where: short stacking energy: -118.251 Base-Backbone interact. energy: -0.774 local terms energy: -114.992537 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -299.044153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.044153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.061341 (E_RNA) where: Base-Base interactions energy: -198.761 where: short stacking energy: -108.128 Base-Backbone interact. energy: -0.559 local terms energy: -99.741593 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -271.972411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.972411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.982727 (E_RNA) where: Base-Base interactions energy: -170.612 where: short stacking energy: -92.325 Base-Backbone interact. energy: -0.020 local terms energy: -101.351359 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -250.831583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.831583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.329533 (E_RNA) where: Base-Base interactions energy: -153.659 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.027 local terms energy: -97.643720 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -24.859 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: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -238.511288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.511288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.797370 (E_RNA) where: Base-Base interactions energy: -144.552 where: short stacking energy: -81.815 Base-Backbone interact. energy: -0.555 local terms energy: -93.691005 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -237.764910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.764910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.839547 (E_RNA) where: Base-Base interactions energy: -145.909 where: short stacking energy: -81.834 Base-Backbone interact. energy: -0.080 local terms energy: -91.850217 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -17.036 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -233.605109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.605109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.747913 (E_RNA) where: Base-Base interactions energy: -135.195 where: short stacking energy: -80.662 Base-Backbone interact. energy: -0.047 local terms energy: -98.506238 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -15.739 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -219.929024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.929024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.013988 (E_RNA) where: Base-Base interactions energy: -127.938 where: short stacking energy: -66.071 Base-Backbone interact. energy: -1.518 local terms energy: -90.558010 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -14.656 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: 350 Temperature: 1.300000 Total energy: -222.085805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.085805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.633602 (E_RNA) where: Base-Base interactions energy: -129.687 where: short stacking energy: -78.844 Base-Backbone interact. energy: -0.012 local terms energy: -92.934675 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -20.163 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: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -191.513995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.513995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.856191 (E_RNA) where: Base-Base interactions energy: -131.909 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.014 local terms energy: -59.932985 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -11.813 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: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -326.534001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.534001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.534001 (E_RNA) where: Base-Base interactions energy: -219.808 where: short stacking energy: -114.202 Base-Backbone interact. energy: -1.455 local terms energy: -105.271154 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -285.613148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.613148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.628629 (E_RNA) where: Base-Base interactions energy: -176.888 where: short stacking energy: -109.386 Base-Backbone interact. energy: -0.155 local terms energy: -108.585403 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -285.361582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.361582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.554329 (E_RNA) where: Base-Base interactions energy: -182.021 where: short stacking energy: -93.031 Base-Backbone interact. energy: -0.054 local terms energy: -103.478716 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -23.893 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: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -256.906489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.906489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.968491 (E_RNA) where: Base-Base interactions energy: -152.864 where: short stacking energy: -91.585 Base-Backbone interact. energy: -0.004 local terms energy: -104.100656 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -263.734688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.734688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.759398 (E_RNA) where: Base-Base interactions energy: -177.353 where: short stacking energy: -93.994 Base-Backbone interact. energy: -0.091 local terms energy: -86.315860 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -256.138449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.138449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.261583 (E_RNA) where: Base-Base interactions energy: -167.549 where: short stacking energy: -94.137 Base-Backbone interact. energy: -0.009 local terms energy: -89.703803 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -228.799293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.799293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.977473 (E_RNA) where: Base-Base interactions energy: -143.672 where: short stacking energy: -89.243 Base-Backbone interact. energy: -0.401 local terms energy: -84.904181 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -9.739 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -18.726 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: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -223.189954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.189954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.316740 (E_RNA) where: Base-Base interactions energy: -141.694 where: short stacking energy: -80.264 Base-Backbone interact. energy: -0.079 local terms energy: -81.543859 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -19.490 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: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -207.596487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.596487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.935643 (E_RNA) where: Base-Base interactions energy: -127.862 where: short stacking energy: -70.464 Base-Backbone interact. energy: -1.273 local terms energy: -78.800588 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -11.307 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: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -175.030298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.030298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.050039 (E_RNA) where: Base-Base interactions energy: -109.411 where: short stacking energy: -53.139 Base-Backbone interact. energy: -0.332 local terms energy: -65.307156 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -6.209 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: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -329.999280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.999280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.158365 (E_RNA) where: Base-Base interactions energy: -216.962 where: short stacking energy: -118.045 Base-Backbone interact. energy: -0.464 local terms energy: -112.732248 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -31.352 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -282.302539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.302539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.302539 (E_RNA) where: Base-Base interactions energy: -174.520 where: short stacking energy: -107.396 Base-Backbone interact. energy: -0.768 local terms energy: -107.014784 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -292.881020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.881020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.892074 (E_RNA) where: Base-Base interactions energy: -188.704 where: short stacking energy: -107.566 Base-Backbone interact. energy: -0.071 local terms energy: -104.116722 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -261.899075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.899075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.920087 (E_RNA) where: Base-Base interactions energy: -161.107 where: short stacking energy: -103.497 Base-Backbone interact. energy: -0.012 local terms energy: -100.801238 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -257.071346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.071346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.315099 (E_RNA) where: Base-Base interactions energy: -161.522 where: short stacking energy: -96.666 Base-Backbone interact. energy: -1.141 local terms energy: -94.652628 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -23.364 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: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -250.542946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.542946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.790345 (E_RNA) where: Base-Base interactions energy: -155.709 where: short stacking energy: -74.243 Base-Backbone interact. energy: -1.137 local terms energy: -93.944549 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -17.236 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: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -240.132122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.132122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.258180 (E_RNA) where: Base-Base interactions energy: -141.805 where: short stacking energy: -83.846 Base-Backbone interact. energy: -0.345 local terms energy: -98.108091 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -20.622 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: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -222.507124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.507124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.560968 (E_RNA) where: Base-Base interactions energy: -135.815 where: short stacking energy: -79.651 Base-Backbone interact. energy: -0.890 local terms energy: -85.856151 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -16.720 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -210.096305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.096305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.105133 (E_RNA) where: Base-Base interactions energy: -121.492 where: short stacking energy: -50.627 Base-Backbone interact. energy: 0.043 local terms energy: -88.656236 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -17.118 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: 352 Temperature: 1.350000 Total energy: -190.430959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.430959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.301405 (E_RNA) where: Base-Base interactions energy: -103.654 where: short stacking energy: -54.649 Base-Backbone interact. energy: -1.153 local terms energy: -87.494122 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -338.332289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.332289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.472176 (E_RNA) where: Base-Base interactions energy: -225.962 where: short stacking energy: -111.885 Base-Backbone interact. energy: -3.169 local terms energy: -109.340552 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -281.902342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.902342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.902342 (E_RNA) where: Base-Base interactions energy: -183.353 where: short stacking energy: -97.928 Base-Backbone interact. energy: -0.196 local terms energy: -98.353052 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -22.459 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: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -279.485069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.485069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.640273 (E_RNA) where: Base-Base interactions energy: -178.371 where: short stacking energy: -100.108 Base-Backbone interact. energy: -0.406 local terms energy: -100.863394 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -262.398152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.398152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.406908 (E_RNA) where: Base-Base interactions energy: -158.095 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.073 local terms energy: -104.238601 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -254.584397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.584397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.753879 (E_RNA) where: Base-Base interactions energy: -155.167 where: short stacking energy: -87.014 Base-Backbone interact. energy: 0.457 local terms energy: -100.044006 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -21.480 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -235.791809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.791809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.006353 (E_RNA) where: Base-Base interactions energy: -145.738 where: short stacking energy: -82.757 Base-Backbone interact. energy: -0.575 local terms energy: -89.693628 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -16.850 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -235.821707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.821707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.989921 (E_RNA) where: Base-Base interactions energy: -143.408 where: short stacking energy: -75.480 Base-Backbone interact. energy: -0.646 local terms energy: -91.935345 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -19.584 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -203.881225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.881225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.065260 (E_RNA) where: Base-Base interactions energy: -128.830 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.857 local terms energy: -74.377523 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -12.589 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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -203.626758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.626758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.840698 (E_RNA) where: Base-Base interactions energy: -132.366 where: short stacking energy: -65.902 Base-Backbone interact. energy: -0.256 local terms energy: -71.218107 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -14.154 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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -198.912037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.912037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.086087 (E_RNA) where: Base-Base interactions energy: -125.405 where: short stacking energy: -65.417 Base-Backbone interact. energy: -0.251 local terms energy: -73.430104 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -7.590 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: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -338.019915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.019915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.044771 (E_RNA) where: Base-Base interactions energy: -226.784 where: short stacking energy: -117.687 Base-Backbone interact. energy: -2.616 local terms energy: -108.644499 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -298.908569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.908569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.998164 (E_RNA) where: Base-Base interactions energy: -194.735 where: short stacking energy: -108.847 Base-Backbone interact. energy: 0.244 local terms energy: -104.506544 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -270.866448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.866448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.881056 (E_RNA) where: Base-Base interactions energy: -168.112 where: short stacking energy: -100.490 Base-Backbone interact. energy: -0.905 local terms energy: -101.864122 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -268.895198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.895198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.956474 (E_RNA) where: Base-Base interactions energy: -164.399 where: short stacking energy: -95.936 Base-Backbone interact. energy: -1.431 local terms energy: -103.127066 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -24.974 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -243.447882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.447882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.735780 (E_RNA) where: Base-Base interactions energy: -145.350 where: short stacking energy: -86.399 Base-Backbone interact. energy: -0.443 local terms energy: -97.943639 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -25.524 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: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -241.627997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.627997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.757454 (E_RNA) where: Base-Base interactions energy: -152.960 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.834 local terms energy: -87.962863 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -19.356 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: 354 Temperature: 1.200000 Total energy: -218.227233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.227233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.462178 (E_RNA) where: Base-Base interactions energy: -140.182 where: short stacking energy: -84.860 Base-Backbone interact. energy: 0.527 local terms energy: -78.807091 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -19.818 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: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -227.017715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.017715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.365052 (E_RNA) where: Base-Base interactions energy: -143.726 where: short stacking energy: -69.180 Base-Backbone interact. energy: 0.759 local terms energy: -84.398079 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -230.745273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.745273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.995467 (E_RNA) where: Base-Base interactions energy: -135.466 where: short stacking energy: -80.063 Base-Backbone interact. energy: -0.288 local terms energy: -95.241854 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -23.482 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -210.242415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.242415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.550791 (E_RNA) where: Base-Base interactions energy: -133.833 where: short stacking energy: -76.565 Base-Backbone interact. energy: -0.711 local terms energy: -76.006160 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -316.311956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.311956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.439462 (E_RNA) where: Base-Base interactions energy: -210.103 where: short stacking energy: -110.787 Base-Backbone interact. energy: -0.594 local terms energy: -105.742037 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -279.160157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.160157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.200020 (E_RNA) where: Base-Base interactions energy: -176.683 where: short stacking energy: -108.165 Base-Backbone interact. energy: -0.700 local terms energy: -101.816949 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -24.919 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: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -288.833028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.833028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.454069 (E_RNA) where: Base-Base interactions energy: -189.982 where: short stacking energy: -110.704 Base-Backbone interact. energy: -0.302 local terms energy: -99.170055 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -25.641 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: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -257.876506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.876506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.134598 (E_RNA) where: Base-Base interactions energy: -160.991 where: short stacking energy: -92.587 Base-Backbone interact. energy: -0.259 local terms energy: -96.884601 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -23.380 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: 355 Temperature: 1.100000 Total energy: -244.424436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.424436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.485365 (E_RNA) where: Base-Base interactions energy: -148.757 where: short stacking energy: -77.338 Base-Backbone interact. energy: -0.104 local terms energy: -95.624994 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -20.250 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: 355 Temperature: 1.150000 Total energy: -228.465809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.465809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.354535 (E_RNA) where: Base-Base interactions energy: -148.635 where: short stacking energy: -88.563 Base-Backbone interact. energy: -0.637 local terms energy: -80.083066 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -239.693713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.693713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.729291 (E_RNA) where: Base-Base interactions energy: -148.165 where: short stacking energy: -87.288 Base-Backbone interact. energy: -0.075 local terms energy: -91.488777 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -214.706970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.706970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.958360 (E_RNA) where: Base-Base interactions energy: -129.187 where: short stacking energy: -70.683 Base-Backbone interact. energy: 0.077 local terms energy: -85.848006 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -10.757 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: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -221.518897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.518897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.646161 (E_RNA) where: Base-Base interactions energy: -146.392 where: short stacking energy: -83.008 Base-Backbone interact. energy: -0.780 local terms energy: -74.474070 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -205.697077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.697077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.885354 (E_RNA) where: Base-Base interactions energy: -131.304 where: short stacking energy: -58.807 Base-Backbone interact. energy: -0.965 local terms energy: -73.616636 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -9.195 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -320.658592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.658592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.662039 (E_RNA) where: Base-Base interactions energy: -215.506 where: short stacking energy: -117.207 Base-Backbone interact. energy: -1.671 local terms energy: -103.485311 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -27.442 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: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -282.940969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.940969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.974103 (E_RNA) where: Base-Base interactions energy: -170.009 where: short stacking energy: -99.539 Base-Backbone interact. energy: -0.417 local terms energy: -112.548215 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -30.215 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: 356 Temperature: 1.000000 Total energy: -270.248456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.248456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.248456 (E_RNA) where: Base-Base interactions energy: -168.007 where: short stacking energy: -98.164 Base-Backbone interact. energy: -0.058 local terms energy: -102.183701 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -28.616 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: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -285.450901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.450901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.055912 (E_RNA) where: Base-Base interactions energy: -180.832 where: short stacking energy: -104.069 Base-Backbone interact. energy: -0.720 local terms energy: -104.503931 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -23.201 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: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -242.584198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.584198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.817216 (E_RNA) where: Base-Base interactions energy: -150.682 where: short stacking energy: -91.465 Base-Backbone interact. energy: 0.867 local terms energy: -93.002149 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -22.222 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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -237.668384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.668384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.723695 (E_RNA) where: Base-Base interactions energy: -151.134 where: short stacking energy: -84.334 Base-Backbone interact. energy: -0.229 local terms energy: -86.361160 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -229.927356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.927356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.085880 (E_RNA) where: Base-Base interactions energy: -137.642 where: short stacking energy: -77.910 Base-Backbone interact. energy: -0.052 local terms energy: -92.392696 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -16.356 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: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -219.676998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.676998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.817026 (E_RNA) where: Base-Base interactions energy: -136.501 where: short stacking energy: -84.227 Base-Backbone interact. energy: -0.159 local terms energy: -83.157414 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -20.130 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: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -178.456562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.456562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.012031 (E_RNA) where: Base-Base interactions energy: -105.164 where: short stacking energy: -58.013 Base-Backbone interact. energy: 0.555 local terms energy: -75.402354 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -206.191753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.191753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.219968 (E_RNA) where: Base-Base interactions energy: -132.121 where: short stacking energy: -56.746 Base-Backbone interact. energy: -0.449 local terms energy: -73.649422 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -15.909 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -319.250988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.250988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.303872 (E_RNA) where: Base-Base interactions energy: -211.595 where: short stacking energy: -109.265 Base-Backbone interact. energy: -1.384 local terms energy: -106.325585 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -31.028 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -272.826843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.826843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.826843 (E_RNA) where: Base-Base interactions energy: -174.262 where: short stacking energy: -105.656 Base-Backbone interact. energy: 0.812 local terms energy: -99.376963 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -272.753866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.753866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.753866 (E_RNA) where: Base-Base interactions energy: -177.579 where: short stacking energy: -103.683 Base-Backbone interact. energy: -0.003 local terms energy: -95.172006 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -270.376644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.376644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.614851 (E_RNA) where: Base-Base interactions energy: -172.067 where: short stacking energy: -98.388 Base-Backbone interact. energy: -0.074 local terms energy: -98.473837 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -21.461 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: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -246.459877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.459877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.602106 (E_RNA) where: Base-Base interactions energy: -145.985 where: short stacking energy: -87.437 Base-Backbone interact. energy: -0.005 local terms energy: -100.612471 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -25.742 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: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -245.661483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.661483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.747565 (E_RNA) where: Base-Base interactions energy: -157.601 where: short stacking energy: -75.665 Base-Backbone interact. energy: -0.349 local terms energy: -87.798232 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -18.731 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: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -222.513337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.513337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.589299 (E_RNA) where: Base-Base interactions energy: -129.870 where: short stacking energy: -76.553 Base-Backbone interact. energy: -0.026 local terms energy: -92.693307 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -14.248 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: 357 Temperature: 1.250000 Total energy: -217.884444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.884444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.009358 (E_RNA) where: Base-Base interactions energy: -138.607 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.002 local terms energy: -79.399805 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -11.190 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -11.754 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -206.239996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.239996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.435243 (E_RNA) where: Base-Base interactions energy: -133.120 where: short stacking energy: -81.275 Base-Backbone interact. energy: -0.080 local terms energy: -73.235198 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -10.036 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -16.335 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: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -201.894249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.894249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.083353 (E_RNA) where: Base-Base interactions energy: -131.368 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.365 local terms energy: -70.350098 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -15.971 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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -310.472381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.472381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.210816 (E_RNA) where: Base-Base interactions energy: -205.579 where: short stacking energy: -97.237 Base-Backbone interact. energy: -1.034 local terms energy: -104.598000 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -287.540084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.540084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.622634 (E_RNA) where: Base-Base interactions energy: -178.033 where: short stacking energy: -110.545 Base-Backbone interact. energy: -0.019 local terms energy: -109.569701 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -264.994288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.994288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.066263 (E_RNA) where: Base-Base interactions energy: -159.321 where: short stacking energy: -87.120 Base-Backbone interact. energy: -0.555 local terms energy: -105.190732 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -246.440928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.440928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.687094 (E_RNA) where: Base-Base interactions energy: -155.114 where: short stacking energy: -77.491 Base-Backbone interact. energy: -0.300 local terms energy: -91.272709 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -20.839 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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -253.779005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.779005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.099490 (E_RNA) where: Base-Base interactions energy: -147.159 where: short stacking energy: -86.772 Base-Backbone interact. energy: 0.314 local terms energy: -107.254711 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -23.549 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: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -226.677531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.677531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.690454 (E_RNA) where: Base-Base interactions energy: -145.803 where: short stacking energy: -72.195 Base-Backbone interact. energy: -0.187 local terms energy: -80.700714 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -233.727712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.727712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.829584 (E_RNA) where: Base-Base interactions energy: -151.118 where: short stacking energy: -77.058 Base-Backbone interact. energy: -0.210 local terms energy: -82.501799 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -10.148 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -190.802191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.802191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.264761 (E_RNA) where: Base-Base interactions energy: -111.925 where: short stacking energy: -60.882 Base-Backbone interact. energy: -0.316 local terms energy: -81.024030 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -187.619288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.619288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.118237 (E_RNA) where: Base-Base interactions energy: -117.333 where: short stacking energy: -64.669 Base-Backbone interact. energy: -1.287 local terms energy: -71.498248 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -210.957025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.957025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.055098 (E_RNA) where: Base-Base interactions energy: -126.502 where: short stacking energy: -64.811 Base-Backbone interact. energy: -1.504 local terms energy: -83.049392 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -321.325782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.325782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.405880 (E_RNA) where: Base-Base interactions energy: -216.811 where: short stacking energy: -105.737 Base-Backbone interact. energy: -0.478 local terms energy: -104.116833 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -27.990 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -272.414997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.414997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.415334 (E_RNA) where: Base-Base interactions energy: -169.463 where: short stacking energy: -100.180 Base-Backbone interact. energy: -0.001 local terms energy: -102.951441 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -266.452591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.452591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.923264 (E_RNA) where: Base-Base interactions energy: -167.208 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.647 local terms energy: -99.068161 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -25.436 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: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -252.040125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.040125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.239707 (E_RNA) where: Base-Base interactions energy: -159.321 where: short stacking energy: -88.092 Base-Backbone interact. energy: -0.447 local terms energy: -92.471849 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -238.848631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.848631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.128005 (E_RNA) where: Base-Base interactions energy: -147.664 where: short stacking energy: -94.463 Base-Backbone interact. energy: -0.395 local terms energy: -91.069293 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -26.962 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -245.019585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.019585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.108612 (E_RNA) where: Base-Base interactions energy: -158.330 where: short stacking energy: -91.090 Base-Backbone interact. energy: -0.583 local terms energy: -86.195370 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -22.696 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: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -225.984891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.984891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.172072 (E_RNA) where: Base-Base interactions energy: -140.235 where: short stacking energy: -71.682 Base-Backbone interact. energy: -0.186 local terms energy: -85.751110 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -16.882 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: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -201.298585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.298585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.782472 (E_RNA) where: Base-Base interactions energy: -123.749 where: short stacking energy: -63.537 Base-Backbone interact. energy: -0.760 local terms energy: -82.273503 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -215.072189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.072189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.883769 (E_RNA) where: Base-Base interactions energy: -130.080 where: short stacking energy: -73.634 Base-Backbone interact. energy: 0.368 local terms energy: -87.172151 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -209.889405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.889405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.432851 (E_RNA) where: Base-Base interactions energy: -132.689 where: short stacking energy: -74.441 Base-Backbone interact. energy: -0.036 local terms energy: -77.707860 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -13.202 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: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -330.314178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.314178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.428032 (E_RNA) where: Base-Base interactions energy: -223.023 where: short stacking energy: -111.888 Base-Backbone interact. energy: -1.651 local terms energy: -105.753922 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -25.993 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -278.723542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.723542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.753416 (E_RNA) where: Base-Base interactions energy: -174.436 where: short stacking energy: -106.341 Base-Backbone interact. energy: -0.178 local terms energy: -104.139854 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -263.204387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.204387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.251160 (E_RNA) where: Base-Base interactions energy: -170.553 where: short stacking energy: -94.795 Base-Backbone interact. energy: -1.034 local terms energy: -91.664608 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -21.736 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: 360 Temperature: 1.050000 Total energy: -238.485503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.485503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.177841 (E_RNA) where: Base-Base interactions energy: -152.558 where: short stacking energy: -83.812 Base-Backbone interact. energy: -0.333 local terms energy: -86.287522 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -16.739 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: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -237.381950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.381950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.465079 (E_RNA) where: Base-Base interactions energy: -141.673 where: short stacking energy: -79.154 Base-Backbone interact. energy: -0.119 local terms energy: -95.673436 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -238.750185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.750185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.767856 (E_RNA) where: Base-Base interactions energy: -140.583 where: short stacking energy: -79.548 Base-Backbone interact. energy: -0.392 local terms energy: -97.793104 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -228.581967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.581967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.643228 (E_RNA) where: Base-Base interactions energy: -133.301 where: short stacking energy: -77.611 Base-Backbone interact. energy: -0.267 local terms energy: -95.075639 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -19.920 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: 360 Temperature: 1.250000 Total energy: -215.495013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.495013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.631640 (E_RNA) where: Base-Base interactions energy: -131.597 where: short stacking energy: -65.560 Base-Backbone interact. energy: -1.205 local terms energy: -82.829565 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -9.886 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: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -206.280343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.280343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.326773 (E_RNA) where: Base-Base interactions energy: -130.964 where: short stacking energy: -75.734 Base-Backbone interact. energy: 0.753 local terms energy: -76.115267 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -3.012 tors. eta vs tors. theta energy: -14.720 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: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -203.083112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.083112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.083112 (E_RNA) where: Base-Base interactions energy: -129.704 where: short stacking energy: -68.675 Base-Backbone interact. energy: -0.268 local terms energy: -73.110906 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -326.235916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.235916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.259296 (E_RNA) where: Base-Base interactions energy: -214.462 where: short stacking energy: -110.622 Base-Backbone interact. energy: -2.015 local terms energy: -109.782202 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -27.624 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -275.732858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.732858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.934001 (E_RNA) where: Base-Base interactions energy: -169.347 where: short stacking energy: -102.876 Base-Backbone interact. energy: -0.708 local terms energy: -105.879043 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -26.557 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: 361 Temperature: 1.000000 Total energy: -259.909364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.909364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.938223 (E_RNA) where: Base-Base interactions energy: -156.367 where: short stacking energy: -87.804 Base-Backbone interact. energy: -0.907 local terms energy: -102.664075 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -22.722 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: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -252.541202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.541202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.619301 (E_RNA) where: Base-Base interactions energy: -149.022 where: short stacking energy: -89.651 Base-Backbone interact. energy: -0.344 local terms energy: -103.253530 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -19.424 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: 361 Temperature: 1.100000 Total energy: -251.305686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.305686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.400418 (E_RNA) where: Base-Base interactions energy: -164.529 where: short stacking energy: -87.795 Base-Backbone interact. energy: -0.517 local terms energy: -86.354511 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -21.146 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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -246.708449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.708449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.728676 (E_RNA) where: Base-Base interactions energy: -153.434 where: short stacking energy: -72.257 Base-Backbone interact. energy: -1.486 local terms energy: -91.809484 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -14.911 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -233.429463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.429463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.556591 (E_RNA) where: Base-Base interactions energy: -148.154 where: short stacking energy: -74.037 Base-Backbone interact. energy: -0.670 local terms energy: -84.732746 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -10.058 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: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -217.405782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.405782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.820562 (E_RNA) where: Base-Base interactions energy: -138.901 where: short stacking energy: -79.076 Base-Backbone interact. energy: 2.796 local terms energy: -81.715226 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -17.110 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -209.201803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.201803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.320130 (E_RNA) where: Base-Base interactions energy: -129.237 where: short stacking energy: -59.833 Base-Backbone interact. energy: -0.602 local terms energy: -79.481448 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -199.513457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.513457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.849088 (E_RNA) where: Base-Base interactions energy: -127.839 where: short stacking energy: -65.929 Base-Backbone interact. energy: -0.010 local terms energy: -72.000246 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -12.994 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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -331.733831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.733831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.733831 (E_RNA) where: Base-Base interactions energy: -220.505 where: short stacking energy: -114.109 Base-Backbone interact. energy: -2.805 local terms energy: -108.423630 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -30.496 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: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -275.215797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.215797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.359676 (E_RNA) where: Base-Base interactions energy: -163.876 where: short stacking energy: -104.857 Base-Backbone interact. energy: -0.036 local terms energy: -111.448008 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -29.552 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -266.958419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.958419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.974653 (E_RNA) where: Base-Base interactions energy: -162.527 where: short stacking energy: -99.347 Base-Backbone interact. energy: -0.008 local terms energy: -104.439853 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -24.195 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: 362 Temperature: 1.050000 Total energy: -249.092049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.092049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.141514 (E_RNA) where: Base-Base interactions energy: -153.886 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.943 local terms energy: -94.312595 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -238.890123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.890123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.182636 (E_RNA) where: Base-Base interactions energy: -139.285 where: short stacking energy: -78.525 Base-Backbone interact. energy: -1.904 local terms energy: -97.993430 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -17.244 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: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -227.645772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.645772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.646128 (E_RNA) where: Base-Base interactions energy: -138.017 where: short stacking energy: -85.674 Base-Backbone interact. energy: -0.054 local terms energy: -89.574864 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -235.403679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.403679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.612768 (E_RNA) where: Base-Base interactions energy: -156.084 where: short stacking energy: -92.295 Base-Backbone interact. energy: -0.232 local terms energy: -79.296085 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -16.198 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: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -208.717295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.717295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.608617 (E_RNA) where: Base-Base interactions energy: -124.690 where: short stacking energy: -76.676 Base-Backbone interact. energy: -0.021 local terms energy: -86.897023 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -201.347722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.347722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.802550 (E_RNA) where: Base-Base interactions energy: -119.374 where: short stacking energy: -67.365 Base-Backbone interact. energy: -0.447 local terms energy: -82.981881 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -176.422094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.422094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.728754 (E_RNA) where: Base-Base interactions energy: -104.028 where: short stacking energy: -57.590 Base-Backbone interact. energy: -0.222 local terms energy: -74.478785 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -321.768387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.768387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.768387 (E_RNA) where: Base-Base interactions energy: -217.274 where: short stacking energy: -115.211 Base-Backbone interact. energy: -0.547 local terms energy: -103.947918 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -282.057579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.057579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.487859 (E_RNA) where: Base-Base interactions energy: -168.822 where: short stacking energy: -107.835 Base-Backbone interact. energy: -0.434 local terms energy: -113.232713 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -27.983 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: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -247.648427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.648427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.807087 (E_RNA) where: Base-Base interactions energy: -163.121 where: short stacking energy: -98.758 Base-Backbone interact. energy: 1.623 local terms energy: -86.308869 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -21.613 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -249.733727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.733727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.812601 (E_RNA) where: Base-Base interactions energy: -151.537 where: short stacking energy: -89.115 Base-Backbone interact. energy: -0.308 local terms energy: -97.967502 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -21.480 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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -260.167046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.167046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.341262 (E_RNA) where: Base-Base interactions energy: -155.196 where: short stacking energy: -93.294 Base-Backbone interact. energy: -1.862 local terms energy: -103.283072 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -25.117 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: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -222.736687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.736687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.914785 (E_RNA) where: Base-Base interactions energy: -140.366 where: short stacking energy: -77.335 Base-Backbone interact. energy: -0.332 local terms energy: -82.216730 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -16.534 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: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -220.534636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.534636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.216059 (E_RNA) where: Base-Base interactions energy: -138.934 where: short stacking energy: -83.053 Base-Backbone interact. energy: -0.316 local terms energy: -81.965816 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -213.418320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.418320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.505953 (E_RNA) where: Base-Base interactions energy: -142.987 where: short stacking energy: -85.985 Base-Backbone interact. energy: -0.122 local terms energy: -70.397010 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -16.315 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: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -201.993447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.993447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.455689 (E_RNA) where: Base-Base interactions energy: -126.460 where: short stacking energy: -71.324 Base-Backbone interact. energy: -0.570 local terms energy: -75.426277 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -11.285 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -179.155507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.155507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.259215 (E_RNA) where: Base-Base interactions energy: -106.153 where: short stacking energy: -62.251 Base-Backbone interact. energy: -0.431 local terms energy: -75.675499 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -319.156909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.156909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.205069 (E_RNA) where: Base-Base interactions energy: -203.620 where: short stacking energy: -105.374 Base-Backbone interact. energy: -1.326 local terms energy: -114.259885 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -263.694230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.694230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.748440 (E_RNA) where: Base-Base interactions energy: -165.880 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.013 local terms energy: -97.855597 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -284.449464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.449464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.611798 (E_RNA) where: Base-Base interactions energy: -183.736 where: short stacking energy: -99.091 Base-Backbone interact. energy: -0.039 local terms energy: -100.836642 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -247.396720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.396720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.396720 (E_RNA) where: Base-Base interactions energy: -164.396 where: short stacking energy: -92.499 Base-Backbone interact. energy: -0.294 local terms energy: -82.706431 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -10.646 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -247.226009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.226009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.431216 (E_RNA) where: Base-Base interactions energy: -150.520 where: short stacking energy: -85.158 Base-Backbone interact. energy: -0.094 local terms energy: -96.817819 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -22.961 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: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -233.546350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.546350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.598607 (E_RNA) where: Base-Base interactions energy: -148.086 where: short stacking energy: -76.243 Base-Backbone interact. energy: -0.588 local terms energy: -84.924441 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -14.205 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -219.279661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.279661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.394273 (E_RNA) where: Base-Base interactions energy: -136.430 where: short stacking energy: -77.634 Base-Backbone interact. energy: 0.715 local terms energy: -83.679426 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -14.342 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: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -210.673824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.673824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.746357 (E_RNA) where: Base-Base interactions energy: -135.204 where: short stacking energy: -75.732 Base-Backbone interact. energy: 0.278 local terms energy: -75.820736 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -14.427 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: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -206.786421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.786421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.786421 (E_RNA) where: Base-Base interactions energy: -130.051 where: short stacking energy: -71.076 Base-Backbone interact. energy: 1.563 local terms energy: -78.298768 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -2.571 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -192.938821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.938821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.666021 (E_RNA) where: Base-Base interactions energy: -117.462 where: short stacking energy: -70.737 Base-Backbone interact. energy: -0.972 local terms energy: -75.231632 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -330.000051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.000051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.045552 (E_RNA) where: Base-Base interactions energy: -220.332 where: short stacking energy: -120.496 Base-Backbone interact. energy: -1.292 local terms energy: -108.422025 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -272.069754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.069754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.092379 (E_RNA) where: Base-Base interactions energy: -166.344 where: short stacking energy: -99.145 Base-Backbone interact. energy: -0.003 local terms energy: -105.745964 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -266.069531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.069531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.081072 (E_RNA) where: Base-Base interactions energy: -168.446 where: short stacking energy: -100.129 Base-Backbone interact. energy: -0.300 local terms energy: -97.335399 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -22.609 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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -254.668327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.668327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.886466 (E_RNA) where: Base-Base interactions energy: -151.338 where: short stacking energy: -85.351 Base-Backbone interact. energy: -1.345 local terms energy: -102.202888 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -247.414939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.414939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.421491 (E_RNA) where: Base-Base interactions energy: -153.636 where: short stacking energy: -77.598 Base-Backbone interact. energy: -0.099 local terms energy: -93.685913 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -17.468 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -239.426700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.426700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.525362 (E_RNA) where: Base-Base interactions energy: -141.483 where: short stacking energy: -85.679 Base-Backbone interact. energy: -0.103 local terms energy: -97.939406 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -19.405 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: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -231.259762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.259762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.385664 (E_RNA) where: Base-Base interactions energy: -150.936 where: short stacking energy: -86.277 Base-Backbone interact. energy: -0.184 local terms energy: -80.265044 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -16.873 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -217.438199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.438199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.618660 (E_RNA) where: Base-Base interactions energy: -132.128 where: short stacking energy: -76.102 Base-Backbone interact. energy: -0.188 local terms energy: -85.302651 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -13.046 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -201.252390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.252390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.614187 (E_RNA) where: Base-Base interactions energy: -121.032 where: short stacking energy: -61.818 Base-Backbone interact. energy: -0.177 local terms energy: -80.404443 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -8.854 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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -198.068740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.068740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.262441 (E_RNA) where: Base-Base interactions energy: -128.519 where: short stacking energy: -64.206 Base-Backbone interact. energy: -0.084 local terms energy: -69.658825 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -11.732 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -331.036043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.036043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.038814 (E_RNA) where: Base-Base interactions energy: -214.835 where: short stacking energy: -116.068 Base-Backbone interact. energy: -2.092 local terms energy: -114.111307 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -30.073 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -278.068783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.068783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.212740 (E_RNA) where: Base-Base interactions energy: -175.447 where: short stacking energy: -105.072 Base-Backbone interact. energy: 0.277 local terms energy: -103.043345 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -25.804 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: 366 Temperature: 1.000000 Total energy: -286.351190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.351190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.351309 (E_RNA) where: Base-Base interactions energy: -180.230 where: short stacking energy: -109.242 Base-Backbone interact. energy: -0.155 local terms energy: -105.965820 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -26.089 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: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -253.688181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.688181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.713472 (E_RNA) where: Base-Base interactions energy: -157.510 where: short stacking energy: -77.241 Base-Backbone interact. energy: -0.012 local terms energy: -96.191551 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -19.595 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -250.195466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.195466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.297071 (E_RNA) where: Base-Base interactions energy: -155.825 where: short stacking energy: -99.211 Base-Backbone interact. energy: -0.003 local terms energy: -94.469054 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -18.713 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: 366 Temperature: 1.150000 Total energy: -245.456140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.456140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.536354 (E_RNA) where: Base-Base interactions energy: -152.097 where: short stacking energy: -88.481 Base-Backbone interact. energy: -0.775 local terms energy: -92.664086 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -234.832128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.832128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.363688 (E_RNA) where: Base-Base interactions energy: -144.347 where: short stacking energy: -89.001 Base-Backbone interact. energy: -0.100 local terms energy: -90.916951 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -23.107 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: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -199.849772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.849772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.206562 (E_RNA) where: Base-Base interactions energy: -125.446 where: short stacking energy: -67.325 Base-Backbone interact. energy: -0.288 local terms energy: -74.473062 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -14.922 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: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -207.333364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.333364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.351629 (E_RNA) where: Base-Base interactions energy: -133.635 where: short stacking energy: -67.005 Base-Backbone interact. energy: -0.263 local terms energy: -73.454169 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -195.777661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.777661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.014398 (E_RNA) where: Base-Base interactions energy: -109.502 where: short stacking energy: -59.062 Base-Backbone interact. energy: -0.147 local terms energy: -86.365432 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -12.098 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: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -318.054721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.054721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.250830 (E_RNA) where: Base-Base interactions energy: -211.268 where: short stacking energy: -102.792 Base-Backbone interact. energy: -1.484 local terms energy: -105.498352 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -29.352 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: 367 Temperature: 0.950000 Total energy: -282.053700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.053700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.553517 (E_RNA) where: Base-Base interactions energy: -171.833 where: short stacking energy: -98.207 Base-Backbone interact. energy: 1.567 local terms energy: -112.287989 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -24.692 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: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -271.874826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.874826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.874826 (E_RNA) where: Base-Base interactions energy: -164.344 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.010 local terms energy: -107.520560 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -263.014399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.014399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.253499 (E_RNA) where: Base-Base interactions energy: -165.876 where: short stacking energy: -87.737 Base-Backbone interact. energy: -0.333 local terms energy: -97.044392 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -21.235 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -247.390682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.390682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.770924 (E_RNA) where: Base-Base interactions energy: -151.289 where: short stacking energy: -86.296 Base-Backbone interact. energy: -0.426 local terms energy: -96.055625 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -19.817 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: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -242.695447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.695447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.986723 (E_RNA) where: Base-Base interactions energy: -151.811 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.017 local terms energy: -91.158756 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -18.095 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -246.751755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.751755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.909096 (E_RNA) where: Base-Base interactions energy: -152.103 where: short stacking energy: -93.514 Base-Backbone interact. energy: -0.058 local terms energy: -94.748937 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -19.952 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: 367 Temperature: 1.250000 Total energy: -211.594243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.594243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.945064 (E_RNA) where: Base-Base interactions energy: -139.850 where: short stacking energy: -73.202 Base-Backbone interact. energy: -0.410 local terms energy: -71.685793 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -7.094 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -203.792198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.792198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.896760 (E_RNA) where: Base-Base interactions energy: -125.495 where: short stacking energy: -58.902 Base-Backbone interact. energy: -0.301 local terms energy: -78.100685 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -12.895 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: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -179.684077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.684077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.732988 (E_RNA) where: Base-Base interactions energy: -123.540 where: short stacking energy: -52.093 Base-Backbone interact. energy: -0.666 local terms energy: -56.527138 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -322.842125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.842125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.027042 (E_RNA) where: Base-Base interactions energy: -215.398 where: short stacking energy: -110.999 Base-Backbone interact. energy: -2.373 local terms energy: -105.256050 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -280.415640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.415640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.490126 (E_RNA) where: Base-Base interactions energy: -171.938 where: short stacking energy: -109.271 Base-Backbone interact. energy: -0.252 local terms energy: -108.300443 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -28.769 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: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -269.129931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.129931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.145096 (E_RNA) where: Base-Base interactions energy: -162.959 where: short stacking energy: -93.966 Base-Backbone interact. energy: -0.647 local terms energy: -105.539475 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -249.023415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.023415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.174535 (E_RNA) where: Base-Base interactions energy: -156.357 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.007 local terms energy: -92.811149 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -23.504 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: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -239.631152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.631152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.802211 (E_RNA) where: Base-Base interactions energy: -150.896 where: short stacking energy: -85.558 Base-Backbone interact. energy: 0.349 local terms energy: -89.254985 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -229.304477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.304477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.398676 (E_RNA) where: Base-Base interactions energy: -151.950 where: short stacking energy: -84.022 Base-Backbone interact. energy: -0.371 local terms energy: -77.077256 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -229.571910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.571910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.673380 (E_RNA) where: Base-Base interactions energy: -143.873 where: short stacking energy: -87.021 Base-Backbone interact. energy: -0.035 local terms energy: -85.765579 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -233.603495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.603495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.936556 (E_RNA) where: Base-Base interactions energy: -148.511 where: short stacking energy: -84.008 Base-Backbone interact. energy: -0.230 local terms energy: -85.195989 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -23.289 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: 368 Temperature: 1.300000 Total energy: -204.525671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.525671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.653633 (E_RNA) where: Base-Base interactions energy: -123.569 where: short stacking energy: -56.991 Base-Backbone interact. energy: -0.464 local terms energy: -80.620791 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -208.491451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.491451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.639310 (E_RNA) where: Base-Base interactions energy: -127.278 where: short stacking energy: -65.688 Base-Backbone interact. energy: -0.072 local terms energy: -81.289008 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -17.662 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: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -328.181623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.181623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.331065 (E_RNA) where: Base-Base interactions energy: -218.287 where: short stacking energy: -109.007 Base-Backbone interact. energy: -1.289 local terms energy: -108.754349 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -30.482 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: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -268.557347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.557347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.740273 (E_RNA) where: Base-Base interactions energy: -163.841 where: short stacking energy: -100.166 Base-Backbone interact. energy: -0.136 local terms energy: -104.763541 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -25.294 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: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -276.508081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.508081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.521268 (E_RNA) where: Base-Base interactions energy: -170.698 where: short stacking energy: -110.700 Base-Backbone interact. energy: -0.362 local terms energy: -105.461567 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -25.231 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: 369 Temperature: 1.050000 Total energy: -257.744122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.744122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.978548 (E_RNA) where: Base-Base interactions energy: -166.874 where: short stacking energy: -97.924 Base-Backbone interact. energy: -0.441 local terms energy: -90.662879 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -20.265 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: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -249.083789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.083789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.154709 (E_RNA) where: Base-Base interactions energy: -152.614 where: short stacking energy: -85.692 Base-Backbone interact. energy: -0.013 local terms energy: -96.528373 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -22.671 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -234.433133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.433133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.528482 (E_RNA) where: Base-Base interactions energy: -145.812 where: short stacking energy: -82.361 Base-Backbone interact. energy: 1.480 local terms energy: -90.196089 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -19.945 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: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -238.553826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.553826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.576964 (E_RNA) where: Base-Base interactions energy: -136.513 where: short stacking energy: -72.740 Base-Backbone interact. energy: -0.375 local terms energy: -101.689069 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -19.073 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: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -220.633989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.633989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.954303 (E_RNA) where: Base-Base interactions energy: -143.639 where: short stacking energy: -79.881 Base-Backbone interact. energy: -0.154 local terms energy: -77.160983 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -17.856 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: 369 Temperature: 1.300000 Total energy: -208.076334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.076334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.391190 (E_RNA) where: Base-Base interactions energy: -120.823 where: short stacking energy: -64.221 Base-Backbone interact. energy: -0.780 local terms energy: -86.787619 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -214.841219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.841219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.255222 (E_RNA) where: Base-Base interactions energy: -133.770 where: short stacking energy: -71.834 Base-Backbone interact. energy: -0.158 local terms energy: -81.327024 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -13.884 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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -334.281233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.281233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.346637 (E_RNA) where: Base-Base interactions energy: -215.822 where: short stacking energy: -110.072 Base-Backbone interact. energy: -1.966 local terms energy: -116.558632 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -32.026 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: 370 Temperature: 0.950000 Total energy: -268.919610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.919610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.077033 (E_RNA) where: Base-Base interactions energy: -160.932 where: short stacking energy: -92.243 Base-Backbone interact. energy: -0.112 local terms energy: -108.033957 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -262.104492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.104492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.357419 (E_RNA) where: Base-Base interactions energy: -164.721 where: short stacking energy: -93.445 Base-Backbone interact. energy: -0.254 local terms energy: -97.381729 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -256.391527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.391527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.495686 (E_RNA) where: Base-Base interactions energy: -157.252 where: short stacking energy: -92.374 Base-Backbone interact. energy: -0.027 local terms energy: -99.216474 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -25.036 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: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -250.320275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.320275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.546454 (E_RNA) where: Base-Base interactions energy: -147.200 where: short stacking energy: -87.889 Base-Backbone interact. energy: -0.075 local terms energy: -103.271891 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -25.037 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -234.366506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.366506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.408890 (E_RNA) where: Base-Base interactions energy: -149.661 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.590 local terms energy: -84.158262 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -21.507 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: 370 Temperature: 1.200000 Total energy: -218.419074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.419074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.453577 (E_RNA) where: Base-Base interactions energy: -144.878 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.376 local terms energy: -73.199687 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -13.976 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: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -215.274278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.274278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.274278 (E_RNA) where: Base-Base interactions energy: -137.691 where: short stacking energy: -68.478 Base-Backbone interact. energy: -0.205 local terms energy: -77.378137 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -212.750248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.750248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.219971 (E_RNA) where: Base-Base interactions energy: -136.114 where: short stacking energy: -69.966 Base-Backbone interact. energy: -0.185 local terms energy: -76.921432 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -204.634191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.634191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.283428 (E_RNA) where: Base-Base interactions energy: -125.626 where: short stacking energy: -74.830 Base-Backbone interact. energy: -0.268 local terms energy: -79.389540 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -13.683 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -328.262070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.262070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.312999 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -112.556 Base-Backbone interact. energy: -1.298 local terms energy: -110.819562 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -281.227011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.227011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.326177 (E_RNA) where: Base-Base interactions energy: -177.721 where: short stacking energy: -109.164 Base-Backbone interact. energy: -0.066 local terms energy: -103.540053 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -28.520 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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -254.043296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.043296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.068371 (E_RNA) where: Base-Base interactions energy: -154.531 where: short stacking energy: -85.614 Base-Backbone interact. energy: 1.122 local terms energy: -100.659054 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -258.235371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.235371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.262815 (E_RNA) where: Base-Base interactions energy: -159.908 where: short stacking energy: -92.226 Base-Backbone interact. energy: -1.718 local terms energy: -96.636410 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -252.255049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.255049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.276819 (E_RNA) where: Base-Base interactions energy: -157.640 where: short stacking energy: -94.561 Base-Backbone interact. energy: -1.485 local terms energy: -93.152399 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -246.945760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.945760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.009733 (E_RNA) where: Base-Base interactions energy: -156.287 where: short stacking energy: -72.347 Base-Backbone interact. energy: -0.489 local terms energy: -90.233582 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -213.742712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.742712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.975303 (E_RNA) where: Base-Base interactions energy: -132.759 where: short stacking energy: -69.954 Base-Backbone interact. energy: -0.875 local terms energy: -80.340931 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -15.067 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: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -239.061287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.061287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.136827 (E_RNA) where: Base-Base interactions energy: -148.923 where: short stacking energy: -83.461 Base-Backbone interact. energy: -0.430 local terms energy: -89.784240 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -17.165 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: 371 Temperature: 1.300000 Total energy: -213.105554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.105554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.398814 (E_RNA) where: Base-Base interactions energy: -133.315 where: short stacking energy: -64.101 Base-Backbone interact. energy: -0.137 local terms energy: -79.945983 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -10.917 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -197.499742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.499742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.709411 (E_RNA) where: Base-Base interactions energy: -120.536 where: short stacking energy: -75.987 Base-Backbone interact. energy: -0.485 local terms energy: -76.689227 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -11.952 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: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -324.895220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.895220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.895220 (E_RNA) where: Base-Base interactions energy: -216.066 where: short stacking energy: -107.655 Base-Backbone interact. energy: -0.602 local terms energy: -108.227568 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -27.640 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: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -283.843101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.843101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.956957 (E_RNA) where: Base-Base interactions energy: -173.642 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.101 local terms energy: -110.213914 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -268.145842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.145842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.267580 (E_RNA) where: Base-Base interactions energy: -167.918 where: short stacking energy: -100.493 Base-Backbone interact. energy: -0.686 local terms energy: -99.663631 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -21.525 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -259.426962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.426962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.426962 (E_RNA) where: Base-Base interactions energy: -159.341 where: short stacking energy: -92.737 Base-Backbone interact. energy: -0.005 local terms energy: -100.080744 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -260.877086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.877086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.988590 (E_RNA) where: Base-Base interactions energy: -169.171 where: short stacking energy: -90.437 Base-Backbone interact. energy: -0.119 local terms energy: -91.698844 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -19.271 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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -246.270280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.270280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.565256 (E_RNA) where: Base-Base interactions energy: -152.350 where: short stacking energy: -88.761 Base-Backbone interact. energy: -0.118 local terms energy: -94.097788 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -23.504 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: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -228.585786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.585786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.584835 (E_RNA) where: Base-Base interactions energy: -136.515 where: short stacking energy: -81.407 Base-Backbone interact. energy: -0.783 local terms energy: -92.286395 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -216.643714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.643714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.746242 (E_RNA) where: Base-Base interactions energy: -138.278 where: short stacking energy: -76.198 Base-Backbone interact. energy: -0.178 local terms energy: -78.290261 where: bonds (distance) C4'-P energy: -7.288 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -17.760 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: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -215.955391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.955391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.166894 (E_RNA) where: Base-Base interactions energy: -134.715 where: short stacking energy: -73.474 Base-Backbone interact. energy: -1.015 local terms energy: -80.437695 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -10.302 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -18.009 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: 372 Temperature: 1.350000 Total energy: -196.394324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.394324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.097578 (E_RNA) where: Base-Base interactions energy: -125.747 where: short stacking energy: -70.722 Base-Backbone interact. energy: -0.086 local terms energy: -71.264176 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -13.899 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: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -324.804911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.804911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.886010 (E_RNA) where: Base-Base interactions energy: -217.201 where: short stacking energy: -110.840 Base-Backbone interact. energy: -1.199 local terms energy: -106.486286 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -26.640 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: 373 Temperature: 0.950000 Total energy: -267.500811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.500811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.597262 (E_RNA) where: Base-Base interactions energy: -171.868 where: short stacking energy: -109.456 Base-Backbone interact. energy: -0.177 local terms energy: -96.551848 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -262.268410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.268410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.336111 (E_RNA) where: Base-Base interactions energy: -160.827 where: short stacking energy: -96.312 Base-Backbone interact. energy: -0.087 local terms energy: -101.422624 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -266.781449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.781449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.952459 (E_RNA) where: Base-Base interactions energy: -169.952 where: short stacking energy: -100.618 Base-Backbone interact. energy: -0.695 local terms energy: -96.306328 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -254.582844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.582844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.626355 (E_RNA) where: Base-Base interactions energy: -165.472 where: short stacking energy: -89.309 Base-Backbone interact. energy: -1.646 local terms energy: -87.508554 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -230.426453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.426453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.587284 (E_RNA) where: Base-Base interactions energy: -145.141 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.093 local terms energy: -85.353438 where: bonds (distance) C4'-P energy: -8.999 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -224.165244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.165244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.290668 (E_RNA) where: Base-Base interactions energy: -147.366 where: short stacking energy: -89.526 Base-Backbone interact. energy: -0.840 local terms energy: -76.084808 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -17.687 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: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -199.159592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.159592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.497712 (E_RNA) where: Base-Base interactions energy: -125.010 where: short stacking energy: -71.076 Base-Backbone interact. energy: 0.238 local terms energy: -75.725627 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -214.987392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.987392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.128761 (E_RNA) where: Base-Base interactions energy: -143.283 where: short stacking energy: -76.547 Base-Backbone interact. energy: -0.627 local terms energy: -71.219333 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -196.893864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.893864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.331876 (E_RNA) where: Base-Base interactions energy: -118.151 where: short stacking energy: -65.964 Base-Backbone interact. energy: -0.198 local terms energy: -78.982081 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -11.701 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: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -323.170591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.170591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.621077 (E_RNA) where: Base-Base interactions energy: -216.845 where: short stacking energy: -114.025 Base-Backbone interact. energy: -1.498 local terms energy: -105.278702 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -32.683 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: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -287.210470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.210470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.210470 (E_RNA) where: Base-Base interactions energy: -179.052 where: short stacking energy: -95.165 Base-Backbone interact. energy: -0.466 local terms energy: -107.693379 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -265.315917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.315917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.634670 (E_RNA) where: Base-Base interactions energy: -163.395 where: short stacking energy: -95.902 Base-Backbone interact. energy: -0.500 local terms energy: -101.739104 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -26.004 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: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -254.108242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.108242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.319794 (E_RNA) where: Base-Base interactions energy: -159.430 where: short stacking energy: -101.346 Base-Backbone interact. energy: 1.329 local terms energy: -96.218928 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -22.634 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -249.050736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.050736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.054367 (E_RNA) where: Base-Base interactions energy: -149.932 where: short stacking energy: -80.750 Base-Backbone interact. energy: -0.197 local terms energy: -98.925523 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -226.022259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.022259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.023449 (E_RNA) where: Base-Base interactions energy: -148.280 where: short stacking energy: -78.188 Base-Backbone interact. energy: 2.167 local terms energy: -79.910597 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -229.557847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.557847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.533076 (E_RNA) where: Base-Base interactions energy: -133.480 where: short stacking energy: -80.610 Base-Backbone interact. energy: -0.012 local terms energy: -97.041102 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -226.647179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.647179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.670583 (E_RNA) where: Base-Base interactions energy: -138.519 where: short stacking energy: -80.014 Base-Backbone interact. energy: 0.019 local terms energy: -88.170838 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -200.960389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.960389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.009036 (E_RNA) where: Base-Base interactions energy: -131.171 where: short stacking energy: -71.805 Base-Backbone interact. energy: -0.128 local terms energy: -69.710781 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -203.190167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.190167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.665548 (E_RNA) where: Base-Base interactions energy: -119.763 where: short stacking energy: -61.164 Base-Backbone interact. energy: -0.206 local terms energy: -83.696667 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -14.789 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: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -326.630923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.630923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.068532 (E_RNA) where: Base-Base interactions energy: -221.541 where: short stacking energy: -119.066 Base-Backbone interact. energy: -2.948 local terms energy: -102.579175 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -28.334 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -268.583211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.583211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.583211 (E_RNA) where: Base-Base interactions energy: -166.196 where: short stacking energy: -92.890 Base-Backbone interact. energy: -0.005 local terms energy: -102.382244 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -277.817447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.817447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.204335 (E_RNA) where: Base-Base interactions energy: -181.673 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.091 local terms energy: -96.440540 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -251.643372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.643372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.650837 (E_RNA) where: Base-Base interactions energy: -147.085 where: short stacking energy: -81.364 Base-Backbone interact. energy: -0.795 local terms energy: -103.771093 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -251.049485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.049485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.138044 (E_RNA) where: Base-Base interactions energy: -158.337 where: short stacking energy: -92.090 Base-Backbone interact. energy: 1.974 local terms energy: -94.775748 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -233.934700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.934700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.036255 (E_RNA) where: Base-Base interactions energy: -155.601 where: short stacking energy: -77.861 Base-Backbone interact. energy: -1.240 local terms energy: -77.195105 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -13.144 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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -212.472026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.472026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.472026 (E_RNA) where: Base-Base interactions energy: -130.125 where: short stacking energy: -69.087 Base-Backbone interact. energy: -0.682 local terms energy: -81.664495 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -202.409059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.409059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.436161 (E_RNA) where: Base-Base interactions energy: -128.781 where: short stacking energy: -67.950 Base-Backbone interact. energy: -0.115 local terms energy: -73.540150 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -16.905 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: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -214.850112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.850112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.625956 (E_RNA) where: Base-Base interactions energy: -133.202 where: short stacking energy: -79.466 Base-Backbone interact. energy: -0.159 local terms energy: -82.265229 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.776 (S_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: 375 Temperature: 1.350000 Total energy: -204.134036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.134036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.707067 (E_RNA) where: Base-Base interactions energy: -122.236 where: short stacking energy: -71.821 Base-Backbone interact. energy: -0.006 local terms energy: -83.465642 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -322.680548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.680548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.744367 (E_RNA) where: Base-Base interactions energy: -217.595 where: short stacking energy: -113.012 Base-Backbone interact. energy: -0.884 local terms energy: -104.265368 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -27.830 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: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -270.630491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.630491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.724122 (E_RNA) where: Base-Base interactions energy: -171.123 where: short stacking energy: -101.821 Base-Backbone interact. energy: -0.019 local terms energy: -99.582342 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -277.211289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.211289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.474152 (E_RNA) where: Base-Base interactions energy: -175.123 where: short stacking energy: -93.348 Base-Backbone interact. energy: -0.490 local terms energy: -101.860817 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -26.521 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: 376 Temperature: 1.050000 Total energy: -257.394648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.394648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.997983 (E_RNA) where: Base-Base interactions energy: -162.078 where: short stacking energy: -102.529 Base-Backbone interact. energy: 0.042 local terms energy: -95.962552 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -247.968980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.968980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.076681 (E_RNA) where: Base-Base interactions energy: -161.381 where: short stacking energy: -89.455 Base-Backbone interact. energy: -1.887 local terms energy: -84.808611 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -16.380 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -244.200609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.200609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.249908 (E_RNA) where: Base-Base interactions energy: -157.989 where: short stacking energy: -94.648 Base-Backbone interact. energy: 2.806 local terms energy: -89.067685 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -18.631 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: 376 Temperature: 1.200000 Total energy: -240.162266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.162266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.230555 (E_RNA) where: Base-Base interactions energy: -149.802 where: short stacking energy: -88.601 Base-Backbone interact. energy: 0.084 local terms energy: -90.512918 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -222.451470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.451470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.245720 (E_RNA) where: Base-Base interactions energy: -136.681 where: short stacking energy: -83.818 Base-Backbone interact. energy: -0.311 local terms energy: -86.253734 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -17.522 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: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -221.808382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.808382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.917451 (E_RNA) where: Base-Base interactions energy: -136.553 where: short stacking energy: -79.977 Base-Backbone interact. energy: -1.056 local terms energy: -84.308476 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -20.623 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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -185.494822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.494822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.256885 (E_RNA) where: Base-Base interactions energy: -123.159 where: short stacking energy: -74.625 Base-Backbone interact. energy: -0.592 local terms energy: -64.505329 where: bonds (distance) C4'-P energy: -7.612 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -327.495804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.495804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.499710 (E_RNA) where: Base-Base interactions energy: -210.394 where: short stacking energy: -116.516 Base-Backbone interact. energy: -3.161 local terms energy: -113.944480 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -286.336383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.336383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.428188 (E_RNA) where: Base-Base interactions energy: -188.348 where: short stacking energy: -98.601 Base-Backbone interact. energy: -0.243 local terms energy: -97.837898 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -25.689 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: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -276.101245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.101245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.105429 (E_RNA) where: Base-Base interactions energy: -178.416 where: short stacking energy: -102.361 Base-Backbone interact. energy: -0.300 local terms energy: -97.389060 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -260.426612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.426612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.426612 (E_RNA) where: Base-Base interactions energy: -177.457 where: short stacking energy: -94.334 Base-Backbone interact. energy: 0.467 local terms energy: -83.436350 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -239.662258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.662258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.812522 (E_RNA) where: Base-Base interactions energy: -140.439 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.177 local terms energy: -99.196356 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -227.008210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.008210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.080456 (E_RNA) where: Base-Base interactions energy: -136.486 where: short stacking energy: -76.168 Base-Backbone interact. energy: -0.001 local terms energy: -90.594102 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -20.840 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: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -222.859650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.859650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.860130 (E_RNA) where: Base-Base interactions energy: -137.851 where: short stacking energy: -74.533 Base-Backbone interact. energy: -0.625 local terms energy: -84.384243 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -15.946 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -217.911214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.911214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.202614 (E_RNA) where: Base-Base interactions energy: -137.969 where: short stacking energy: -76.104 Base-Backbone interact. energy: -0.327 local terms energy: -79.906127 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -14.191 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: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -209.145244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.145244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.018000 (E_RNA) where: Base-Base interactions energy: -134.962 where: short stacking energy: -82.520 Base-Backbone interact. energy: 2.212 local terms energy: -79.267125 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -184.986243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.986243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.458162 (E_RNA) where: Base-Base interactions energy: -114.738 where: short stacking energy: -61.529 Base-Backbone interact. energy: -0.207 local terms energy: -70.513510 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -1.972 tors. eta vs tors. theta energy: -13.002 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -324.242453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.242453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.458249 (E_RNA) where: Base-Base interactions energy: -211.226 where: short stacking energy: -110.584 Base-Backbone interact. energy: -0.720 local terms energy: -112.512253 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -28.243 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: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -281.440471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.440471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.440471 (E_RNA) where: Base-Base interactions energy: -184.238 where: short stacking energy: -93.852 Base-Backbone interact. energy: -0.636 local terms energy: -96.566122 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -258.243818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.243818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.361791 (E_RNA) where: Base-Base interactions energy: -171.264 where: short stacking energy: -86.824 Base-Backbone interact. energy: -1.196 local terms energy: -85.900812 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -20.030 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: 378 Temperature: 1.050000 Total energy: -276.048232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.048232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.315939 (E_RNA) where: Base-Base interactions energy: -171.749 where: short stacking energy: -108.996 Base-Backbone interact. energy: -0.633 local terms energy: -103.933711 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -251.357796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.357796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.446287 (E_RNA) where: Base-Base interactions energy: -150.534 where: short stacking energy: -90.471 Base-Backbone interact. energy: -0.076 local terms energy: -100.836201 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -22.054 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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -247.700264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.700264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.761911 (E_RNA) where: Base-Base interactions energy: -153.605 where: short stacking energy: -88.624 Base-Backbone interact. energy: -0.526 local terms energy: -93.630129 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -242.393845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.393845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.598110 (E_RNA) where: Base-Base interactions energy: -149.802 where: short stacking energy: -85.962 Base-Backbone interact. energy: -0.616 local terms energy: -93.180023 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -203.145345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.145345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.270138 (E_RNA) where: Base-Base interactions energy: -129.650 where: short stacking energy: -66.577 Base-Backbone interact. energy: -0.262 local terms energy: -73.358319 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -14.259 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: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -206.294919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.294919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.643601 (E_RNA) where: Base-Base interactions energy: -129.274 where: short stacking energy: -72.949 Base-Backbone interact. energy: -0.667 local terms energy: -76.703032 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -16.989 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -177.378296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.378296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.558726 (E_RNA) where: Base-Base interactions energy: -103.748 where: short stacking energy: -46.395 Base-Backbone interact. energy: -0.112 local terms energy: -74.698204 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -324.676410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.676410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.676410 (E_RNA) where: Base-Base interactions energy: -210.487 where: short stacking energy: -113.509 Base-Backbone interact. energy: 0.530 local terms energy: -114.719069 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -287.395223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.395223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.453260 (E_RNA) where: Base-Base interactions energy: -180.015 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.140 local terms energy: -107.298688 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -30.283 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -261.471663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.471663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.540425 (E_RNA) where: Base-Base interactions energy: -167.483 where: short stacking energy: -101.769 Base-Backbone interact. energy: -0.053 local terms energy: -94.004626 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -21.140 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -271.659693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.659693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.670626 (E_RNA) where: Base-Base interactions energy: -165.509 where: short stacking energy: -89.752 Base-Backbone interact. energy: -0.129 local terms energy: -106.033261 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -27.954 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: 379 Temperature: 1.100000 Total energy: -246.970212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.970212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.781032 (E_RNA) where: Base-Base interactions energy: -163.537 where: short stacking energy: -79.441 Base-Backbone interact. energy: -0.805 local terms energy: -84.438543 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -241.000346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.000346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.013135 (E_RNA) where: Base-Base interactions energy: -151.978 where: short stacking energy: -85.604 Base-Backbone interact. energy: -0.941 local terms energy: -88.094002 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -22.764 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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -231.087630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.087630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.087630 (E_RNA) where: Base-Base interactions energy: -142.540 where: short stacking energy: -79.465 Base-Backbone interact. energy: -0.069 local terms energy: -88.478534 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -215.085215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.085215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.145814 (E_RNA) where: Base-Base interactions energy: -131.521 where: short stacking energy: -75.110 Base-Backbone interact. energy: -1.280 local terms energy: -82.344504 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -18.763 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: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -214.273832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.273832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.411138 (E_RNA) where: Base-Base interactions energy: -128.215 where: short stacking energy: -72.332 Base-Backbone interact. energy: -0.028 local terms energy: -86.168734 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -16.252 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: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -170.686186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.686186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.534749 (E_RNA) where: Base-Base interactions energy: -96.445 where: short stacking energy: -51.248 Base-Backbone interact. energy: -0.177 local terms energy: -79.913405 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -328.224319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.224319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.355835 (E_RNA) where: Base-Base interactions energy: -225.117 where: short stacking energy: -115.689 Base-Backbone interact. energy: -0.656 local terms energy: -102.583099 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -29.759 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: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -261.446232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.446232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.760504 (E_RNA) where: Base-Base interactions energy: -159.843 where: short stacking energy: -96.192 Base-Backbone interact. energy: -0.605 local terms energy: -101.312769 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -272.300726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.300726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.335121 (E_RNA) where: Base-Base interactions energy: -163.926 where: short stacking energy: -105.247 Base-Backbone interact. energy: -0.150 local terms energy: -108.258593 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -256.960461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.960461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.182938 (E_RNA) where: Base-Base interactions energy: -169.671 where: short stacking energy: -96.509 Base-Backbone interact. energy: -0.141 local terms energy: -87.370779 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -20.918 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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -251.520856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.520856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.700094 (E_RNA) where: Base-Base interactions energy: -160.071 where: short stacking energy: -95.962 Base-Backbone interact. energy: -0.181 local terms energy: -91.448188 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -20.204 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: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -233.734682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.734682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.978648 (E_RNA) where: Base-Base interactions energy: -137.528 where: short stacking energy: -74.543 Base-Backbone interact. energy: 1.032 local terms energy: -97.482831 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -222.100111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.100111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.199530 (E_RNA) where: Base-Base interactions energy: -144.742 where: short stacking energy: -76.254 Base-Backbone interact. energy: 0.301 local terms energy: -77.758453 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -218.787244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.787244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.135646 (E_RNA) where: Base-Base interactions energy: -133.069 where: short stacking energy: -63.775 Base-Backbone interact. energy: 0.035 local terms energy: -86.101212 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -13.828 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: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -158.025031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.025031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.546482 (E_RNA) where: Base-Base interactions energy: -90.133 where: short stacking energy: -44.314 Base-Backbone interact. energy: -0.231 local terms energy: -69.182125 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -194.134343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.134343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.891760 (E_RNA) where: Base-Base interactions energy: -126.333 where: short stacking energy: -72.622 Base-Backbone interact. energy: -0.236 local terms energy: -68.322377 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -11.459 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -12.570 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: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -314.170451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.170451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.170451 (E_RNA) where: Base-Base interactions energy: -207.959 where: short stacking energy: -115.390 Base-Backbone interact. energy: -1.145 local terms energy: -105.066311 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -280.105522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.105522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.125865 (E_RNA) where: Base-Base interactions energy: -180.920 where: short stacking energy: -112.677 Base-Backbone interact. energy: 0.709 local terms energy: -99.914796 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -256.793700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.793700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.827117 (E_RNA) where: Base-Base interactions energy: -156.948 where: short stacking energy: -90.552 Base-Backbone interact. energy: -0.301 local terms energy: -99.578628 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -18.789 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: 381 Temperature: 1.050000 Total energy: -249.138977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.138977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.142058 (E_RNA) where: Base-Base interactions energy: -154.916 where: short stacking energy: -91.296 Base-Backbone interact. energy: -1.389 local terms energy: -92.837475 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -264.109662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.109662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.195702 (E_RNA) where: Base-Base interactions energy: -164.476 where: short stacking energy: -92.367 Base-Backbone interact. energy: -0.203 local terms energy: -99.516464 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -246.630395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.630395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.824134 (E_RNA) where: Base-Base interactions energy: -155.410 where: short stacking energy: -80.328 Base-Backbone interact. energy: -0.481 local terms energy: -90.932742 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -16.004 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: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -215.745758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.745758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.745758 (E_RNA) where: Base-Base interactions energy: -133.118 where: short stacking energy: -66.030 Base-Backbone interact. energy: -0.231 local terms energy: -82.396804 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -216.501910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.501910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.185784 (E_RNA) where: Base-Base interactions energy: -143.232 where: short stacking energy: -75.201 Base-Backbone interact. energy: -0.868 local terms energy: -73.086430 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -9.643 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -173.682696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.682696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.452075 (E_RNA) where: Base-Base interactions energy: -95.810 where: short stacking energy: -56.918 Base-Backbone interact. energy: -1.289 local terms energy: -79.352813 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -203.760533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.760533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.108906 (E_RNA) where: Base-Base interactions energy: -123.484 where: short stacking energy: -66.066 Base-Backbone interact. energy: -0.511 local terms energy: -80.114098 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -8.543 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: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -317.341514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.341514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.355805 (E_RNA) where: Base-Base interactions energy: -211.789 where: short stacking energy: -115.580 Base-Backbone interact. energy: -0.263 local terms energy: -105.304317 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -284.082008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.082008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.272458 (E_RNA) where: Base-Base interactions energy: -174.990 where: short stacking energy: -103.917 Base-Backbone interact. energy: -0.002 local terms energy: -109.279828 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -27.838 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: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -278.821446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.821446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.858429 (E_RNA) where: Base-Base interactions energy: -172.570 where: short stacking energy: -109.502 Base-Backbone interact. energy: -0.025 local terms energy: -106.263857 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -28.540 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -252.492936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.492936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.492936 (E_RNA) where: Base-Base interactions energy: -170.278 where: short stacking energy: -81.747 Base-Backbone interact. energy: -0.702 local terms energy: -81.512524 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -267.392495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.392495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.420506 (E_RNA) where: Base-Base interactions energy: -167.551 where: short stacking energy: -95.552 Base-Backbone interact. energy: -0.239 local terms energy: -99.630279 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -22.743 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: 382 Temperature: 1.150000 Total energy: -239.819101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.819101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.150225 (E_RNA) where: Base-Base interactions energy: -148.871 where: short stacking energy: -86.264 Base-Backbone interact. energy: -0.211 local terms energy: -91.068171 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -21.105 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: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -222.188200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.188200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.599314 (E_RNA) where: Base-Base interactions energy: -144.955 where: short stacking energy: -73.791 Base-Backbone interact. energy: -0.699 local terms energy: -76.945657 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -11.851 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: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -212.313041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.313041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.333975 (E_RNA) where: Base-Base interactions energy: -124.349 where: short stacking energy: -75.893 Base-Backbone interact. energy: -0.125 local terms energy: -88.859914 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -223.968848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.968848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.016645 (E_RNA) where: Base-Base interactions energy: -131.923 where: short stacking energy: -76.491 Base-Backbone interact. energy: -0.163 local terms energy: -91.930426 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -16.366 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: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -200.660894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.660894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.919688 (E_RNA) where: Base-Base interactions energy: -127.182 where: short stacking energy: -77.313 Base-Backbone interact. energy: 0.402 local terms energy: -74.139578 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -328.559127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.559127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.581221 (E_RNA) where: Base-Base interactions energy: -220.005 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.521 local terms energy: -108.055184 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -283.804201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.804201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.895433 (E_RNA) where: Base-Base interactions energy: -172.835 where: short stacking energy: -103.067 Base-Backbone interact. energy: -1.629 local terms energy: -109.431729 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -26.480 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: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -268.105575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.105575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.166236 (E_RNA) where: Base-Base interactions energy: -177.574 where: short stacking energy: -92.046 Base-Backbone interact. energy: -1.184 local terms energy: -89.408997 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -21.600 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: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -263.537648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.537648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.545561 (E_RNA) where: Base-Base interactions energy: -165.813 where: short stacking energy: -103.861 Base-Backbone interact. energy: -0.728 local terms energy: -97.005418 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -229.768071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.768071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.253405 (E_RNA) where: Base-Base interactions energy: -139.725 where: short stacking energy: -77.280 Base-Backbone interact. energy: -0.296 local terms energy: -90.232859 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -241.339891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.339891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.506380 (E_RNA) where: Base-Base interactions energy: -146.778 where: short stacking energy: -78.539 Base-Backbone interact. energy: 1.555 local terms energy: -96.283072 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -227.644352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.644352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.685795 (E_RNA) where: Base-Base interactions energy: -144.687 where: short stacking energy: -72.455 Base-Backbone interact. energy: -1.108 local terms energy: -81.890591 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -12.858 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: 383 Temperature: 1.250000 Total energy: -216.975050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.975050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.011707 (E_RNA) where: Base-Base interactions energy: -131.714 where: short stacking energy: -69.795 Base-Backbone interact. energy: -0.323 local terms energy: -84.975167 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -15.268 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: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -217.055734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.055734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.148914 (E_RNA) where: Base-Base interactions energy: -138.852 where: short stacking energy: -73.149 Base-Backbone interact. energy: -0.649 local terms energy: -77.648078 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -14.806 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: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -210.628138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.628138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.702854 (E_RNA) where: Base-Base interactions energy: -135.513 where: short stacking energy: -78.771 Base-Backbone interact. energy: -0.704 local terms energy: -74.485758 where: bonds (distance) C4'-P energy: -9.544 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -18.967 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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -330.677189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.677189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.677189 (E_RNA) where: Base-Base interactions energy: -215.658 where: short stacking energy: -117.338 Base-Backbone interact. energy: -0.346 local terms energy: -114.672920 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -273.868896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.868896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.979888 (E_RNA) where: Base-Base interactions energy: -169.787 where: short stacking energy: -105.651 Base-Backbone interact. energy: -0.088 local terms energy: -104.105150 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -26.464 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: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -275.965253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.965253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.976830 (E_RNA) where: Base-Base interactions energy: -176.910 where: short stacking energy: -112.017 Base-Backbone interact. energy: -0.255 local terms energy: -98.811666 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -28.655 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: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -257.031443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.031443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.217393 (E_RNA) where: Base-Base interactions energy: -162.217 where: short stacking energy: -98.714 Base-Backbone interact. energy: -1.728 local terms energy: -93.272121 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -24.358 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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -252.574569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.574569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.645144 (E_RNA) where: Base-Base interactions energy: -151.182 where: short stacking energy: -92.163 Base-Backbone interact. energy: -0.242 local terms energy: -101.221432 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -23.311 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: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -229.558467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.558467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.613888 (E_RNA) where: Base-Base interactions energy: -140.061 where: short stacking energy: -83.980 Base-Backbone interact. energy: -1.154 local terms energy: -88.398441 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -22.493 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: 384 Temperature: 1.200000 Total energy: -225.570649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.570649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.724517 (E_RNA) where: Base-Base interactions energy: -133.345 where: short stacking energy: -66.460 Base-Backbone interact. energy: -0.209 local terms energy: -92.170921 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -16.205 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -222.696339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.696339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.857527 (E_RNA) where: Base-Base interactions energy: -139.909 where: short stacking energy: -69.341 Base-Backbone interact. energy: 1.375 local terms energy: -84.323207 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -17.191 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: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -218.035956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.035956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.275675 (E_RNA) where: Base-Base interactions energy: -129.574 where: short stacking energy: -68.825 Base-Backbone interact. energy: -0.022 local terms energy: -88.679134 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -194.842627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.842627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.027813 (E_RNA) where: Base-Base interactions energy: -129.181 where: short stacking energy: -62.917 Base-Backbone interact. energy: -0.409 local terms energy: -65.437746 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -7.517 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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -328.839158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.839158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.862569 (E_RNA) where: Base-Base interactions energy: -214.746 where: short stacking energy: -108.743 Base-Backbone interact. energy: -2.426 local terms energy: -111.690050 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -278.439780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.439780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.439780 (E_RNA) where: Base-Base interactions energy: -182.660 where: short stacking energy: -99.568 Base-Backbone interact. energy: -0.408 local terms energy: -95.372185 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -267.549424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.549424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.900187 (E_RNA) where: Base-Base interactions energy: -170.807 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.048 local terms energy: -98.045938 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -254.222795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.222795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.649566 (E_RNA) where: Base-Base interactions energy: -148.701 where: short stacking energy: -90.623 Base-Backbone interact. energy: -0.173 local terms energy: -105.774976 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -26.490 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: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -234.103114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.103114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.158607 (E_RNA) where: Base-Base interactions energy: -145.500 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.619 local terms energy: -88.039729 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -21.229 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -233.889004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.889004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.959499 (E_RNA) where: Base-Base interactions energy: -145.458 where: short stacking energy: -75.081 Base-Backbone interact. energy: -2.248 local terms energy: -86.253917 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -16.681 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: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -229.544904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.544904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.629650 (E_RNA) where: Base-Base interactions energy: -144.887 where: short stacking energy: -82.003 Base-Backbone interact. energy: -0.346 local terms energy: -84.396701 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -13.846 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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -212.564678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.564678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.922726 (E_RNA) where: Base-Base interactions energy: -130.149 where: short stacking energy: -72.909 Base-Backbone interact. energy: -0.042 local terms energy: -82.732514 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -13.931 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: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -191.733820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.733820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.117491 (E_RNA) where: Base-Base interactions energy: -123.867 where: short stacking energy: -58.787 Base-Backbone interact. energy: -0.255 local terms energy: -67.995395 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -8.327 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -191.735665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.735665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.748853 (E_RNA) where: Base-Base interactions energy: -121.387 where: short stacking energy: -54.736 Base-Backbone interact. energy: -0.538 local terms energy: -69.823953 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -8.564 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: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -326.370630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.370630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.370630 (E_RNA) where: Base-Base interactions energy: -214.408 where: short stacking energy: -116.868 Base-Backbone interact. energy: -3.461 local terms energy: -108.502107 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -286.403259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.403259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.450289 (E_RNA) where: Base-Base interactions energy: -180.522 where: short stacking energy: -95.148 Base-Backbone interact. energy: -0.297 local terms energy: -105.631154 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -25.206 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -256.512461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.512461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.534167 (E_RNA) where: Base-Base interactions energy: -164.277 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.493 local terms energy: -91.764569 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -18.630 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: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -262.735420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.735420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.832247 (E_RNA) where: Base-Base interactions energy: -171.725 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.476 local terms energy: -90.631602 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -24.457 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: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -245.774266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.774266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.863911 (E_RNA) where: Base-Base interactions energy: -156.796 where: short stacking energy: -75.694 Base-Backbone interact. energy: -0.165 local terms energy: -88.902795 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -237.178933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.178933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.411652 (E_RNA) where: Base-Base interactions energy: -154.180 where: short stacking energy: -85.002 Base-Backbone interact. energy: -1.437 local terms energy: -81.794454 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -17.127 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: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -229.318047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.318047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.511146 (E_RNA) where: Base-Base interactions energy: -139.611 where: short stacking energy: -78.420 Base-Backbone interact. energy: -0.672 local terms energy: -89.228369 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -14.017 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: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -221.628094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.628094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.734921 (E_RNA) where: Base-Base interactions energy: -136.169 where: short stacking energy: -77.302 Base-Backbone interact. energy: -1.111 local terms energy: -84.454857 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -15.376 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: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -195.957680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.957680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.256138 (E_RNA) where: Base-Base interactions energy: -116.214 where: short stacking energy: -62.974 Base-Backbone interact. energy: -0.739 local terms energy: -79.302745 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -7.430 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: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -198.171098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.171098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.428916 (E_RNA) where: Base-Base interactions energy: -116.697 where: short stacking energy: -66.925 Base-Backbone interact. energy: -0.043 local terms energy: -81.689901 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -330.020709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.020709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.110207 (E_RNA) where: Base-Base interactions energy: -218.941 where: short stacking energy: -111.864 Base-Backbone interact. energy: -1.368 local terms energy: -109.800764 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -293.219586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.219586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.475115 (E_RNA) where: Base-Base interactions energy: -187.928 where: short stacking energy: -91.953 Base-Backbone interact. energy: -1.060 local terms energy: -104.486631 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -25.314 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: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -265.918109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.918109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.975606 (E_RNA) where: Base-Base interactions energy: -162.881 where: short stacking energy: -98.759 Base-Backbone interact. energy: -1.361 local terms energy: -101.733798 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -262.383753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.383753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.417381 (E_RNA) where: Base-Base interactions energy: -173.400 where: short stacking energy: -93.012 Base-Backbone interact. energy: -0.865 local terms energy: -88.152697 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -17.894 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: 387 Temperature: 1.100000 Total energy: -264.245613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.245613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.313810 (E_RNA) where: Base-Base interactions energy: -166.419 where: short stacking energy: -97.757 Base-Backbone interact. energy: -0.184 local terms energy: -97.710742 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -24.586 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: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -246.794976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.794976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.839780 (E_RNA) where: Base-Base interactions energy: -156.321 where: short stacking energy: -86.876 Base-Backbone interact. energy: -0.505 local terms energy: -90.014524 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -215.355041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.355041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.375303 (E_RNA) where: Base-Base interactions energy: -128.542 where: short stacking energy: -72.158 Base-Backbone interact. energy: -1.698 local terms energy: -85.135201 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -218.947826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.947826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.947826 (E_RNA) where: Base-Base interactions energy: -139.591 where: short stacking energy: -77.282 Base-Backbone interact. energy: -0.217 local terms energy: -79.139592 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -13.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -206.687718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.687718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.938415 (E_RNA) where: Base-Base interactions energy: -124.199 where: short stacking energy: -62.697 Base-Backbone interact. energy: -0.237 local terms energy: -82.502872 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -9.946 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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -199.218311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.218311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.575114 (E_RNA) where: Base-Base interactions energy: -119.561 where: short stacking energy: -62.987 Base-Backbone interact. energy: -0.066 local terms energy: -79.948496 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -322.666578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.666578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.736104 (E_RNA) where: Base-Base interactions energy: -218.080 where: short stacking energy: -117.867 Base-Backbone interact. energy: -0.526 local terms energy: -104.130506 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -29.145 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -264.123644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.123644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.128002 (E_RNA) where: Base-Base interactions energy: -166.026 where: short stacking energy: -96.830 Base-Backbone interact. energy: -0.379 local terms energy: -97.723202 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -259.764752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.764752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.764752 (E_RNA) where: Base-Base interactions energy: -163.032 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.128 local terms energy: -96.604944 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -21.751 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: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -267.249680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.249680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.377339 (E_RNA) where: Base-Base interactions energy: -160.879 where: short stacking energy: -99.127 Base-Backbone interact. energy: -0.651 local terms energy: -105.846964 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -25.059 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: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -258.770278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.770278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.975769 (E_RNA) where: Base-Base interactions energy: -161.643 where: short stacking energy: -91.239 Base-Backbone interact. energy: 0.485 local terms energy: -97.817289 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -24.210 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -253.682332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.682332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.000369 (E_RNA) where: Base-Base interactions energy: -158.475 where: short stacking energy: -89.923 Base-Backbone interact. energy: 0.057 local terms energy: -95.582071 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -223.340406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.340406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.340406 (E_RNA) where: Base-Base interactions energy: -139.855 where: short stacking energy: -76.108 Base-Backbone interact. energy: 0.072 local terms energy: -83.557081 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -16.094 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: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -197.960536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.960536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.160150 (E_RNA) where: Base-Base interactions energy: -130.566 where: short stacking energy: -60.840 Base-Backbone interact. energy: 1.706 local terms energy: -75.300210 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 6.200 (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: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -202.875390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.875390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.575789 (E_RNA) where: Base-Base interactions energy: -121.071 where: short stacking energy: -71.068 Base-Backbone interact. energy: -0.989 local terms energy: -81.515532 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.700 (S_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: 388 Temperature: 1.350000 Total energy: -200.043128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.043128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.063797 (E_RNA) where: Base-Base interactions energy: -118.831 where: short stacking energy: -64.858 Base-Backbone interact. energy: -0.130 local terms energy: -82.102124 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -328.333863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.333863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.333863 (E_RNA) where: Base-Base interactions energy: -216.726 where: short stacking energy: -116.387 Base-Backbone interact. energy: -1.188 local terms energy: -110.419205 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -261.808230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.808230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.812552 (E_RNA) where: Base-Base interactions energy: -163.488 where: short stacking energy: -89.185 Base-Backbone interact. energy: -0.508 local terms energy: -97.817021 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -261.715319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.715319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.726067 (E_RNA) where: Base-Base interactions energy: -163.741 where: short stacking energy: -93.121 Base-Backbone interact. energy: -0.431 local terms energy: -97.554454 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -254.038573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.038573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.038573 (E_RNA) where: Base-Base interactions energy: -157.366 where: short stacking energy: -88.548 Base-Backbone interact. energy: -0.469 local terms energy: -96.203699 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -241.165837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.165837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.610258 (E_RNA) where: Base-Base interactions energy: -148.560 where: short stacking energy: -78.429 Base-Backbone interact. energy: -0.087 local terms energy: -92.962601 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -16.737 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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -237.810990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.810990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.290671 (E_RNA) where: Base-Base interactions energy: -156.283 where: short stacking energy: -81.620 Base-Backbone interact. energy: -0.804 local terms energy: -81.203738 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -14.293 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: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -236.693144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.693144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.746246 (E_RNA) where: Base-Base interactions energy: -144.245 where: short stacking energy: -80.722 Base-Backbone interact. energy: -2.017 local terms energy: -90.483978 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -21.243 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: 389 Temperature: 1.250000 Total energy: -205.312591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.312591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.387727 (E_RNA) where: Base-Base interactions energy: -129.301 where: short stacking energy: -67.156 Base-Backbone interact. energy: -0.451 local terms energy: -75.635267 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -13.031 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: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -198.948251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.948251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.162605 (E_RNA) where: Base-Base interactions energy: -124.770 where: short stacking energy: -65.300 Base-Backbone interact. energy: 1.697 local terms energy: -76.089168 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -11.166 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -186.206117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.206117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.707846 (E_RNA) where: Base-Base interactions energy: -108.975 where: short stacking energy: -60.084 Base-Backbone interact. energy: -0.148 local terms energy: -77.584653 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -13.085 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: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -329.731088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.731088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.734507 (E_RNA) where: Base-Base interactions energy: -222.852 where: short stacking energy: -121.125 Base-Backbone interact. energy: -0.431 local terms energy: -106.451011 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -31.192 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: 390 Temperature: 0.950000 Total energy: -280.319253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.319253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.525711 (E_RNA) where: Base-Base interactions energy: -171.605 where: short stacking energy: -98.840 Base-Backbone interact. energy: -0.391 local terms energy: -108.529892 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -266.170654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.170654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.241564 (E_RNA) where: Base-Base interactions energy: -162.219 where: short stacking energy: -98.728 Base-Backbone interact. energy: -0.939 local terms energy: -103.083063 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -243.024638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.024638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.075882 (E_RNA) where: Base-Base interactions energy: -154.187 where: short stacking energy: -90.766 Base-Backbone interact. energy: -0.172 local terms energy: -88.717377 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -260.462856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.462856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.507795 (E_RNA) where: Base-Base interactions energy: -164.957 where: short stacking energy: -81.597 Base-Backbone interact. energy: -0.372 local terms energy: -95.179528 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -23.196 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: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -231.929010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.929010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.069330 (E_RNA) where: Base-Base interactions energy: -146.477 where: short stacking energy: -84.054 Base-Backbone interact. energy: -0.126 local terms energy: -85.466407 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -20.959 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: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -238.011412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.011412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.326733 (E_RNA) where: Base-Base interactions energy: -145.305 where: short stacking energy: -85.499 Base-Backbone interact. energy: -0.630 local terms energy: -92.392471 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -21.281 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: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -220.937686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.937686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.299036 (E_RNA) where: Base-Base interactions energy: -132.117 where: short stacking energy: -75.607 Base-Backbone interact. energy: -0.742 local terms energy: -88.440874 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -22.889 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: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -210.911385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.911385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.911385 (E_RNA) where: Base-Base interactions energy: -136.739 where: short stacking energy: -69.255 Base-Backbone interact. energy: -0.353 local terms energy: -73.820154 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -15.194 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: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -201.116964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.116964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.188421 (E_RNA) where: Base-Base interactions energy: -124.663 where: short stacking energy: -68.484 Base-Backbone interact. energy: -0.419 local terms energy: -76.106815 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -13.644 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: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -326.412934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.412934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.447055 (E_RNA) where: Base-Base interactions energy: -216.606 where: short stacking energy: -115.817 Base-Backbone interact. energy: -1.234 local terms energy: -108.606732 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -25.940 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: 391 Temperature: 0.950000 Total energy: -269.004204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.004204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.142397 (E_RNA) where: Base-Base interactions energy: -160.443 where: short stacking energy: -98.060 Base-Backbone interact. energy: 0.341 local terms energy: -109.040496 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -264.890503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.890503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.986502 (E_RNA) where: Base-Base interactions energy: -167.727 where: short stacking energy: -89.072 Base-Backbone interact. energy: 0.740 local terms energy: -97.999696 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -257.457866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.457866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.540026 (E_RNA) where: Base-Base interactions energy: -157.710 where: short stacking energy: -96.843 Base-Backbone interact. energy: -0.061 local terms energy: -99.768581 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -254.172065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.172065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.190777 (E_RNA) where: Base-Base interactions energy: -162.056 where: short stacking energy: -93.530 Base-Backbone interact. energy: -0.221 local terms energy: -91.913697 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -242.616665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.616665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.281841 (E_RNA) where: Base-Base interactions energy: -157.518 where: short stacking energy: -93.829 Base-Backbone interact. energy: -0.006 local terms energy: -85.758037 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -225.094458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.094458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.452150 (E_RNA) where: Base-Base interactions energy: -140.807 where: short stacking energy: -65.849 Base-Backbone interact. energy: -0.790 local terms energy: -83.855295 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -209.186491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.186491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.256460 (E_RNA) where: Base-Base interactions energy: -128.461 where: short stacking energy: -70.011 Base-Backbone interact. energy: -0.507 local terms energy: -80.288651 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -15.235 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: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -215.552809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.552809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.600896 (E_RNA) where: Base-Base interactions energy: -133.914 where: short stacking energy: -72.671 Base-Backbone interact. energy: -0.241 local terms energy: -81.445413 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -14.140 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: 391 Temperature: 1.350000 Total energy: -194.667442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.667442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.675188 (E_RNA) where: Base-Base interactions energy: -124.900 where: short stacking energy: -62.707 Base-Backbone interact. energy: 1.191 local terms energy: -70.966375 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -9.702 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: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -329.093017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.093017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.093017 (E_RNA) where: Base-Base interactions energy: -220.371 where: short stacking energy: -111.834 Base-Backbone interact. energy: 0.674 local terms energy: -109.396880 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -274.287143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.287143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.287143 (E_RNA) where: Base-Base interactions energy: -163.797 where: short stacking energy: -100.519 Base-Backbone interact. energy: -1.490 local terms energy: -108.999370 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -27.387 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -275.233031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.233031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.347335 (E_RNA) where: Base-Base interactions energy: -168.054 where: short stacking energy: -107.218 Base-Backbone interact. energy: -0.680 local terms energy: -106.613398 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -25.255 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -261.313221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.313221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.449360 (E_RNA) where: Base-Base interactions energy: -177.313 where: short stacking energy: -85.254 Base-Backbone interact. energy: -0.105 local terms energy: -84.030775 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -18.948 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: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -242.828589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.828589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.879856 (E_RNA) where: Base-Base interactions energy: -151.422 where: short stacking energy: -84.674 Base-Backbone interact. energy: -0.475 local terms energy: -90.983059 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -18.910 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -239.519175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.519175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.197604 (E_RNA) where: Base-Base interactions energy: -146.729 where: short stacking energy: -81.796 Base-Backbone interact. energy: -0.008 local terms energy: -93.460764 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 0.678 (S_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: 392 Temperature: 1.200000 Total energy: -236.141650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.141650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.331079 (E_RNA) where: Base-Base interactions energy: -151.854 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.396 local terms energy: -84.080695 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -19.976 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: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -223.319389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.319389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.532740 (E_RNA) where: Base-Base interactions energy: -138.575 where: short stacking energy: -93.223 Base-Backbone interact. energy: -0.419 local terms energy: -84.539314 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -23.540 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: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -197.765196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.765196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.922432 (E_RNA) where: Base-Base interactions energy: -116.346 where: short stacking energy: -64.533 Base-Backbone interact. energy: -1.728 local terms energy: -79.848068 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -13.270 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: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -194.522207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.522207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.641010 (E_RNA) where: Base-Base interactions energy: -118.714 where: short stacking energy: -61.681 Base-Backbone interact. energy: 0.460 local terms energy: -76.387104 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -11.395 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: 393 Temperature: 0.900000 Total energy: -333.520768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.520768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.520768 (E_RNA) where: Base-Base interactions energy: -226.090 where: short stacking energy: -116.072 Base-Backbone interact. energy: -1.956 local terms energy: -105.474240 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -28.545 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: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -284.634616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.634616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.694101 (E_RNA) where: Base-Base interactions energy: -183.354 where: short stacking energy: -99.045 Base-Backbone interact. energy: -0.068 local terms energy: -101.272012 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -252.611976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.611976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.611976 (E_RNA) where: Base-Base interactions energy: -157.260 where: short stacking energy: -80.672 Base-Backbone interact. energy: -0.465 local terms energy: -94.886746 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -251.883476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.883476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.885297 (E_RNA) where: Base-Base interactions energy: -146.977 where: short stacking energy: -93.330 Base-Backbone interact. energy: -0.020 local terms energy: -104.887936 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -259.632644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.632644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.905773 (E_RNA) where: Base-Base interactions energy: -164.438 where: short stacking energy: -91.103 Base-Backbone interact. energy: -0.929 local terms energy: -94.539065 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -19.338 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: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -234.101446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.101446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.248790 (E_RNA) where: Base-Base interactions energy: -139.307 where: short stacking energy: -77.586 Base-Backbone interact. energy: 0.099 local terms energy: -95.040241 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -266.737860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.737860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.851210 (E_RNA) where: Base-Base interactions energy: -168.314 where: short stacking energy: -100.044 Base-Backbone interact. energy: -0.015 local terms energy: -98.521910 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -27.059 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: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -206.297511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.297511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.387086 (E_RNA) where: Base-Base interactions energy: -132.542 where: short stacking energy: -70.981 Base-Backbone interact. energy: -0.082 local terms energy: -73.763801 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -218.550248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.550248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.078973 (E_RNA) where: Base-Base interactions energy: -130.611 where: short stacking energy: -84.651 Base-Backbone interact. energy: -0.170 local terms energy: -88.297573 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -19.864 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -198.578493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.578493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.884481 (E_RNA) where: Base-Base interactions energy: -120.901 where: short stacking energy: -66.680 Base-Backbone interact. energy: -0.214 local terms energy: -77.769251 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -14.526 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: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -327.472520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.472520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.484362 (E_RNA) where: Base-Base interactions energy: -210.199 where: short stacking energy: -107.724 Base-Backbone interact. energy: -1.178 local terms energy: -116.107519 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -284.501224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.501224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.525279 (E_RNA) where: Base-Base interactions energy: -178.596 where: short stacking energy: -97.098 Base-Backbone interact. energy: -0.587 local terms energy: -105.342210 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -25.577 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: 394 Temperature: 1.000000 Total energy: -256.649097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.649097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.994337 (E_RNA) where: Base-Base interactions energy: -169.531 where: short stacking energy: -88.784 Base-Backbone interact. energy: -0.596 local terms energy: -86.866922 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -22.221 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -259.019396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.019396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.288831 (E_RNA) where: Base-Base interactions energy: -156.471 where: short stacking energy: -91.130 Base-Backbone interact. energy: 1.676 local terms energy: -104.494063 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -27.726 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: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -240.062044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.062044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.211298 (E_RNA) where: Base-Base interactions energy: -153.426 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.112 local terms energy: -86.674170 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -16.122 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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -246.688031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.688031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.862726 (E_RNA) where: Base-Base interactions energy: -152.491 where: short stacking energy: -90.174 Base-Backbone interact. energy: 0.684 local terms energy: -95.054806 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -242.231591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.231591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.583156 (E_RNA) where: Base-Base interactions energy: -139.554 where: short stacking energy: -84.671 Base-Backbone interact. energy: -0.750 local terms energy: -102.279482 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -25.809 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: 394 Temperature: 1.250000 Total energy: -225.295464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.295464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.401380 (E_RNA) where: Base-Base interactions energy: -143.461 where: short stacking energy: -79.334 Base-Backbone interact. energy: -0.089 local terms energy: -81.851731 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -17.996 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: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -213.052388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.052388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.358172 (E_RNA) where: Base-Base interactions energy: -124.825 where: short stacking energy: -67.780 Base-Backbone interact. energy: -0.631 local terms energy: -87.902019 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -16.920 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: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -217.887193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.887193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.999791 (E_RNA) where: Base-Base interactions energy: -132.962 where: short stacking energy: -66.712 Base-Backbone interact. energy: -1.216 local terms energy: -83.821404 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -17.174 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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -327.845252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.845252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.878259 (E_RNA) where: Base-Base interactions energy: -216.295 where: short stacking energy: -113.651 Base-Backbone interact. energy: -0.703 local terms energy: -110.880519 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -275.518881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.518881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.578740 (E_RNA) where: Base-Base interactions energy: -178.171 where: short stacking energy: -88.843 Base-Backbone interact. energy: -1.446 local terms energy: -95.961908 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -16.984 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -274.600763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.600763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.836778 (E_RNA) where: Base-Base interactions energy: -175.291 where: short stacking energy: -84.300 Base-Backbone interact. energy: -0.064 local terms energy: -99.481622 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -19.225 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: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -255.588103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.588103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.814879 (E_RNA) where: Base-Base interactions energy: -166.304 where: short stacking energy: -85.812 Base-Backbone interact. energy: -0.069 local terms energy: -89.441688 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -249.471216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.471216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.548962 (E_RNA) where: Base-Base interactions energy: -149.318 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.843 local terms energy: -99.388138 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -23.291 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: 395 Temperature: 1.150000 Total energy: -233.489882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.489882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.553979 (E_RNA) where: Base-Base interactions energy: -139.783 where: short stacking energy: -79.956 Base-Backbone interact. energy: -0.378 local terms energy: -93.392734 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -218.550406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.550406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.624174 (E_RNA) where: Base-Base interactions energy: -134.607 where: short stacking energy: -66.137 Base-Backbone interact. energy: -0.649 local terms energy: -83.368008 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -14.482 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: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -231.220533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.220533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.241748 (E_RNA) where: Base-Base interactions energy: -140.438 where: short stacking energy: -76.046 Base-Backbone interact. energy: -0.732 local terms energy: -90.071801 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -17.680 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: 395 Temperature: 1.300000 Total energy: -206.611009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.611009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.078387 (E_RNA) where: Base-Base interactions energy: -127.915 where: short stacking energy: -69.782 Base-Backbone interact. energy: -0.189 local terms energy: -78.974716 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -16.039 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: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -209.305591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.305591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.755675 (E_RNA) where: Base-Base interactions energy: -135.470 where: short stacking energy: -74.498 Base-Backbone interact. energy: 1.762 local terms energy: -76.047468 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -8.685 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -16.611 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: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -280.551561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.551561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.655076 (E_RNA) where: Base-Base interactions energy: -184.959 where: short stacking energy: -91.289 Base-Backbone interact. energy: -1.120 local terms energy: -94.576428 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -19.395 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: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -321.220679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.220679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.234798 (E_RNA) where: Base-Base interactions energy: -219.296 where: short stacking energy: -109.499 Base-Backbone interact. energy: 0.780 local terms energy: -102.718556 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -27.565 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: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -268.562808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.562808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.831662 (E_RNA) where: Base-Base interactions energy: -166.696 where: short stacking energy: -102.515 Base-Backbone interact. energy: -0.094 local terms energy: -102.042418 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -26.326 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: 396 Temperature: 1.050000 Total energy: -271.480122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.480122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.901278 (E_RNA) where: Base-Base interactions energy: -164.986 where: short stacking energy: -101.286 Base-Backbone interact. energy: -0.173 local terms energy: -106.742647 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -27.200 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: 396 Temperature: 1.100000 Total energy: -235.727552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.727552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.786176 (E_RNA) where: Base-Base interactions energy: -142.596 where: short stacking energy: -87.962 Base-Backbone interact. energy: -1.840 local terms energy: -91.349561 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -238.137587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.137587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.806144 (E_RNA) where: Base-Base interactions energy: -144.865 where: short stacking energy: -79.621 Base-Backbone interact. energy: -0.032 local terms energy: -93.909226 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -215.152433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.152433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.254391 (E_RNA) where: Base-Base interactions energy: -128.146 where: short stacking energy: -65.759 Base-Backbone interact. energy: -0.532 local terms energy: -86.576903 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -10.673 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: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -216.774772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.774772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.998600 (E_RNA) where: Base-Base interactions energy: -137.979 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.138 local terms energy: -78.881379 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -15.183 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -219.767543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.767543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.925049 (E_RNA) where: Base-Base interactions energy: -144.069 where: short stacking energy: -78.765 Base-Backbone interact. energy: -0.125 local terms energy: -75.730460 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -18.819 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: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -208.156909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.156909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.365548 (E_RNA) where: Base-Base interactions energy: -132.095 where: short stacking energy: -78.923 Base-Backbone interact. energy: -0.087 local terms energy: -76.183664 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -281.125696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.125696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.209564 (E_RNA) where: Base-Base interactions energy: -190.052 where: short stacking energy: -103.388 Base-Backbone interact. energy: -0.502 local terms energy: -90.655611 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -327.256406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.256406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.600622 (E_RNA) where: Base-Base interactions energy: -218.221 where: short stacking energy: -102.352 Base-Backbone interact. energy: -0.728 local terms energy: -108.651506 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -27.573 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: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -282.934350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.934350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.971405 (E_RNA) where: Base-Base interactions energy: -177.490 where: short stacking energy: -101.407 Base-Backbone interact. energy: -0.726 local terms energy: -104.756171 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -27.734 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -297.047942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.047942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.047942 (E_RNA) where: Base-Base interactions energy: -203.078 where: short stacking energy: -98.763 Base-Backbone interact. energy: -0.063 local terms energy: -93.907005 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -242.083887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.083887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.126194 (E_RNA) where: Base-Base interactions energy: -149.976 where: short stacking energy: -84.500 Base-Backbone interact. energy: -0.714 local terms energy: -91.436669 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -242.295573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.295573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.298748 (E_RNA) where: Base-Base interactions energy: -143.649 where: short stacking energy: -85.687 Base-Backbone interact. energy: -0.242 local terms energy: -98.407345 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -234.548110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.694714 (E_RNA) where: Base-Base interactions energy: -136.840 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.443 local terms energy: -97.411376 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -18.577 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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -235.504974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.504974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.644780 (E_RNA) where: Base-Base interactions energy: -137.851 where: short stacking energy: -83.744 Base-Backbone interact. energy: -0.069 local terms energy: -97.725115 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -21.592 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: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -212.966076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.966076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.640653 (E_RNA) where: Base-Base interactions energy: -133.684 where: short stacking energy: -70.173 Base-Backbone interact. energy: -0.518 local terms energy: -79.437953 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.681 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -188.097592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.097592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.429890 (E_RNA) where: Base-Base interactions energy: -126.434 where: short stacking energy: -68.144 Base-Backbone interact. energy: 3.758 local terms energy: -65.754475 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -9.348 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -5.623 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: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -326.529846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.529846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.680917 (E_RNA) where: Base-Base interactions energy: -208.539 where: short stacking energy: -108.202 Base-Backbone interact. energy: -0.758 local terms energy: -117.383418 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -27.433 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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -286.779207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.779207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.098733 (E_RNA) where: Base-Base interactions energy: -181.995 where: short stacking energy: -80.736 Base-Backbone interact. energy: -0.811 local terms energy: -104.291975 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -293.806147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.806147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.961051 (E_RNA) where: Base-Base interactions energy: -192.063 where: short stacking energy: -97.600 Base-Backbone interact. energy: -0.106 local terms energy: -101.792796 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -272.987476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.987476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.096231 (E_RNA) where: Base-Base interactions energy: -175.299 where: short stacking energy: -98.771 Base-Backbone interact. energy: -0.074 local terms energy: -97.723557 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -246.939823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.939823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.939823 (E_RNA) where: Base-Base interactions energy: -152.670 where: short stacking energy: -87.777 Base-Backbone interact. energy: -0.046 local terms energy: -94.223306 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -251.904924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.904924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.918279 (E_RNA) where: Base-Base interactions energy: -160.984 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.048 local terms energy: -90.886145 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -238.544773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.544773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.652482 (E_RNA) where: Base-Base interactions energy: -145.800 where: short stacking energy: -84.393 Base-Backbone interact. energy: 2.441 local terms energy: -95.293734 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -23.272 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: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -214.178067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.178067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.178067 (E_RNA) where: Base-Base interactions energy: -134.019 where: short stacking energy: -74.399 Base-Backbone interact. energy: -0.226 local terms energy: -79.933143 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -207.585335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.585335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.691697 (E_RNA) where: Base-Base interactions energy: -134.650 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.125 local terms energy: -72.916816 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -191.756070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.756070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.779396 (E_RNA) where: Base-Base interactions energy: -117.550 where: short stacking energy: -65.741 Base-Backbone interact. energy: 1.630 local terms energy: -75.859737 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -9.676 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: 399 Temperature: 0.900000 Total energy: -328.390574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.390574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.390574 (E_RNA) where: Base-Base interactions energy: -221.542 where: short stacking energy: -112.751 Base-Backbone interact. energy: -1.441 local terms energy: -105.407289 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -27.462 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: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -296.830704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.830704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.933796 (E_RNA) where: Base-Base interactions energy: -199.776 where: short stacking energy: -93.848 Base-Backbone interact. energy: -0.080 local terms energy: -97.077426 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -19.332 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -277.189828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.189828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.321831 (E_RNA) where: Base-Base interactions energy: -173.504 where: short stacking energy: -99.826 Base-Backbone interact. energy: -1.749 local terms energy: -102.069104 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -21.637 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: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -264.214237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.214237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.399861 (E_RNA) where: Base-Base interactions energy: -170.040 where: short stacking energy: -100.100 Base-Backbone interact. energy: -0.311 local terms energy: -94.048931 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -23.363 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: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -243.888153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.888153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.945363 (E_RNA) where: Base-Base interactions energy: -149.002 where: short stacking energy: -84.041 Base-Backbone interact. energy: -0.174 local terms energy: -94.769612 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -22.947 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: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -251.050819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.050819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.201670 (E_RNA) where: Base-Base interactions energy: -155.658 where: short stacking energy: -91.288 Base-Backbone interact. energy: -0.023 local terms energy: -95.520424 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -25.292 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: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -226.755210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.755210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.772889 (E_RNA) where: Base-Base interactions energy: -141.436 where: short stacking energy: -76.735 Base-Backbone interact. energy: -0.413 local terms energy: -84.923443 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -20.032 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: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -218.905743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.905743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.075869 (E_RNA) where: Base-Base interactions energy: -133.297 where: short stacking energy: -75.119 Base-Backbone interact. energy: -0.071 local terms energy: -85.707570 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -201.780772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.780772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.896751 (E_RNA) where: Base-Base interactions energy: -121.751 where: short stacking energy: -61.478 Base-Backbone interact. energy: -0.885 local terms energy: -79.261504 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -11.255 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: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -204.376215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.376215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.508078 (E_RNA) where: Base-Base interactions energy: -123.721 where: short stacking energy: -71.901 Base-Backbone interact. energy: -0.158 local terms energy: -80.628841 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -324.320364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.320364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.387509 (E_RNA) where: Base-Base interactions energy: -223.817 where: short stacking energy: -109.872 Base-Backbone interact. energy: -3.244 local terms energy: -97.326819 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -293.712998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.712998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.712998 (E_RNA) where: Base-Base interactions energy: -190.134 where: short stacking energy: -93.876 Base-Backbone interact. energy: -0.293 local terms energy: -103.285517 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -263.216587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.216587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.531626 (E_RNA) where: Base-Base interactions energy: -160.402 where: short stacking energy: -93.135 Base-Backbone interact. energy: -0.105 local terms energy: -103.025096 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -20.925 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -266.470200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.470200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.614419 (E_RNA) where: Base-Base interactions energy: -170.321 where: short stacking energy: -91.648 Base-Backbone interact. energy: -0.452 local terms energy: -95.841325 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -246.631246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.631246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.933878 (E_RNA) where: Base-Base interactions energy: -147.661 where: short stacking energy: -82.567 Base-Backbone interact. energy: -0.707 local terms energy: -98.566106 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -21.017 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: 400 Temperature: 1.150000 Total energy: -235.027283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.027283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.059018 (E_RNA) where: Base-Base interactions energy: -150.984 where: short stacking energy: -78.109 Base-Backbone interact. energy: -0.685 local terms energy: -83.390209 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -242.069331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.069331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.197786 (E_RNA) where: Base-Base interactions energy: -145.370 where: short stacking energy: -87.089 Base-Backbone interact. energy: -0.400 local terms energy: -96.427698 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -22.721 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: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -229.774274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.774274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.936628 (E_RNA) where: Base-Base interactions energy: -140.492 where: short stacking energy: -78.083 Base-Backbone interact. energy: -0.107 local terms energy: -89.337468 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -19.226 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: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -217.458679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.458679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.070895 (E_RNA) where: Base-Base interactions energy: -128.436 where: short stacking energy: -70.876 Base-Backbone interact. energy: -0.419 local terms energy: -89.215846 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -17.458 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: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -208.984665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.984665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.097985 (E_RNA) where: Base-Base interactions energy: -128.893 where: short stacking energy: -66.588 Base-Backbone interact. energy: -0.253 local terms energy: -79.951576 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -13.643 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: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -303.479340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.479340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.479340 (E_RNA) where: Base-Base interactions energy: -202.112 where: short stacking energy: -99.612 Base-Backbone interact. energy: -0.163 local terms energy: -101.205146 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -290.129095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.129095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.203552 (E_RNA) where: Base-Base interactions energy: -177.657 where: short stacking energy: -120.062 Base-Backbone interact. energy: -0.178 local terms energy: -112.367737 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -30.526 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -286.467520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.467520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.613772 (E_RNA) where: Base-Base interactions energy: -186.570 where: short stacking energy: -91.669 Base-Backbone interact. energy: -0.267 local terms energy: -99.777132 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -19.712 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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -252.592193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.592193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.900483 (E_RNA) where: Base-Base interactions energy: -167.845 where: short stacking energy: -81.220 Base-Backbone interact. energy: -0.651 local terms energy: -84.405040 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -20.580 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: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -260.075211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.075211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.209358 (E_RNA) where: Base-Base interactions energy: -169.387 where: short stacking energy: -94.639 Base-Backbone interact. energy: -0.029 local terms energy: -90.792977 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -21.643 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -240.155226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.155226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.374676 (E_RNA) where: Base-Base interactions energy: -157.219 where: short stacking energy: -90.340 Base-Backbone interact. energy: -0.160 local terms energy: -82.995756 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -22.869 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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -221.302038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.302038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.393088 (E_RNA) where: Base-Base interactions energy: -135.804 where: short stacking energy: -79.664 Base-Backbone interact. energy: -0.749 local terms energy: -84.840494 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -4.216 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -215.898994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.898994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.914573 (E_RNA) where: Base-Base interactions energy: -132.276 where: short stacking energy: -65.695 Base-Backbone interact. energy: -0.262 local terms energy: -83.376188 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -200.335560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.335560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.546235 (E_RNA) where: Base-Base interactions energy: -114.993 where: short stacking energy: -66.332 Base-Backbone interact. energy: -1.028 local terms energy: -84.525605 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -17.014 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: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -206.343574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.343574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.389815 (E_RNA) where: Base-Base interactions energy: -135.858 where: short stacking energy: -79.693 Base-Backbone interact. energy: 0.152 local terms energy: -72.684354 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -291.952999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.952999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.978010 (E_RNA) where: Base-Base interactions energy: -180.480 where: short stacking energy: -111.320 Base-Backbone interact. energy: 0.957 local terms energy: -112.454629 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -31.243 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: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -315.168602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.168602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.259012 (E_RNA) where: Base-Base interactions energy: -213.950 where: short stacking energy: -110.568 Base-Backbone interact. energy: -0.358 local terms energy: -100.950566 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -269.150656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.150656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.267946 (E_RNA) where: Base-Base interactions energy: -169.895 where: short stacking energy: -93.819 Base-Backbone interact. energy: -0.098 local terms energy: -99.274267 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -22.790 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: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -281.884651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.884651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.894835 (E_RNA) where: Base-Base interactions energy: -194.064 where: short stacking energy: -96.263 Base-Backbone interact. energy: -0.201 local terms energy: -87.629356 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -233.548716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.548716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.688036 (E_RNA) where: Base-Base interactions energy: -147.071 where: short stacking energy: -83.371 Base-Backbone interact. energy: -0.435 local terms energy: -86.181994 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -19.004 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: 402 Temperature: 1.150000 Total energy: -251.372280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.372280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.739160 (E_RNA) where: Base-Base interactions energy: -162.675 where: short stacking energy: -90.380 Base-Backbone interact. energy: -0.109 local terms energy: -88.954395 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -20.797 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: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -213.581355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.581355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.788398 (E_RNA) where: Base-Base interactions energy: -135.174 where: short stacking energy: -74.131 Base-Backbone interact. energy: -0.104 local terms energy: -78.510930 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -15.808 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: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -202.589557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.589557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.629202 (E_RNA) where: Base-Base interactions energy: -123.960 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.544 local terms energy: -78.125031 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -12.755 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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -208.561596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.561596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.599793 (E_RNA) where: Base-Base interactions energy: -120.554 where: short stacking energy: -61.658 Base-Backbone interact. energy: 0.221 local terms energy: -88.267298 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -12.743 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: 402 Temperature: 1.350000 Total energy: -199.496337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.496337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.977411 (E_RNA) where: Base-Base interactions energy: -131.590 where: short stacking energy: -78.513 Base-Backbone interact. energy: -0.146 local terms energy: -70.241327 where: bonds (distance) C4'-P energy: -7.881 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -300.182982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.182982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.406961 (E_RNA) where: Base-Base interactions energy: -186.296 where: short stacking energy: -115.375 Base-Backbone interact. energy: -0.007 local terms energy: -114.103693 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -30.787 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: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -318.923466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.923466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.923466 (E_RNA) where: Base-Base interactions energy: -206.553 where: short stacking energy: -108.176 Base-Backbone interact. energy: -2.650 local terms energy: -109.719536 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -274.130330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.130330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.130330 (E_RNA) where: Base-Base interactions energy: -171.619 where: short stacking energy: -88.385 Base-Backbone interact. energy: -0.561 local terms energy: -101.950686 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -276.949537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.949537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.157078 (E_RNA) where: Base-Base interactions energy: -182.062 where: short stacking energy: -84.778 Base-Backbone interact. energy: -1.055 local terms energy: -94.039696 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -246.984664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.984664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.287427 (E_RNA) where: Base-Base interactions energy: -154.309 where: short stacking energy: -96.482 Base-Backbone interact. energy: -0.098 local terms energy: -92.880551 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -23.494 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: 403 Temperature: 1.150000 Total energy: -243.069455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.069455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.134274 (E_RNA) where: Base-Base interactions energy: -151.826 where: short stacking energy: -85.807 Base-Backbone interact. energy: -0.002 local terms energy: -91.306334 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -237.767526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.767526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.796545 (E_RNA) where: Base-Base interactions energy: -148.290 where: short stacking energy: -73.761 Base-Backbone interact. energy: 0.169 local terms energy: -89.675393 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -230.725414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.725414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.731635 (E_RNA) where: Base-Base interactions energy: -145.971 where: short stacking energy: -78.527 Base-Backbone interact. energy: 0.176 local terms energy: -84.936369 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -204.997040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.997040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.740728 (E_RNA) where: Base-Base interactions energy: -123.552 where: short stacking energy: -61.401 Base-Backbone interact. energy: -0.141 local terms energy: -82.047365 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -13.713 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -189.591975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.591975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.736822 (E_RNA) where: Base-Base interactions energy: -112.688 where: short stacking energy: -64.501 Base-Backbone interact. energy: -0.393 local terms energy: -78.656437 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -328.120100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.120100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.122009 (E_RNA) where: Base-Base interactions energy: -212.215 where: short stacking energy: -114.631 Base-Backbone interact. energy: -0.636 local terms energy: -115.270600 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -290.535937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.535937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.535937 (E_RNA) where: Base-Base interactions energy: -189.102 where: short stacking energy: -107.799 Base-Backbone interact. energy: -0.569 local terms energy: -100.864390 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -263.452862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.452862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.452862 (E_RNA) where: Base-Base interactions energy: -160.908 where: short stacking energy: -88.413 Base-Backbone interact. energy: -0.213 local terms energy: -102.332388 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -278.070340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.070340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.299265 (E_RNA) where: Base-Base interactions energy: -182.179 where: short stacking energy: -87.099 Base-Backbone interact. energy: -2.130 local terms energy: -93.990224 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -28.660 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: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -252.110000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.110000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.188703 (E_RNA) where: Base-Base interactions energy: -157.570 where: short stacking energy: -89.065 Base-Backbone interact. energy: -0.449 local terms energy: -94.169556 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -17.561 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: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -234.247542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.247542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.454448 (E_RNA) where: Base-Base interactions energy: -145.248 where: short stacking energy: -86.051 Base-Backbone interact. energy: -0.266 local terms energy: -88.940251 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -20.030 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -232.152752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.152752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.309135 (E_RNA) where: Base-Base interactions energy: -144.773 where: short stacking energy: -86.296 Base-Backbone interact. energy: -0.042 local terms energy: -87.493840 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -207.019767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.019767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.057152 (E_RNA) where: Base-Base interactions energy: -120.310 where: short stacking energy: -56.956 Base-Backbone interact. energy: -0.834 local terms energy: -85.912993 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -182.931800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.931800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.090793 (E_RNA) where: Base-Base interactions energy: -108.568 where: short stacking energy: -51.045 Base-Backbone interact. energy: -0.429 local terms energy: -74.093696 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -182.182498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.182498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.700830 (E_RNA) where: Base-Base interactions energy: -109.838 where: short stacking energy: -62.214 Base-Backbone interact. energy: 1.103 local terms energy: -73.965744 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -8.486 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: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -339.964424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.964424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.981226 (E_RNA) where: Base-Base interactions energy: -227.664 where: short stacking energy: -114.698 Base-Backbone interact. energy: -0.522 local terms energy: -111.795745 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -269.949721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.949721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.987594 (E_RNA) where: Base-Base interactions energy: -168.011 where: short stacking energy: -96.966 Base-Backbone interact. energy: 1.745 local terms energy: -103.721775 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -278.161556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.161556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.500396 (E_RNA) where: Base-Base interactions energy: -175.661 where: short stacking energy: -94.745 Base-Backbone interact. energy: -1.690 local terms energy: -101.149271 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -277.454718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.454718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.669429 (E_RNA) where: Base-Base interactions energy: -188.537 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.116 local terms energy: -89.016455 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -16.128 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: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -249.431064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.431064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.475354 (E_RNA) where: Base-Base interactions energy: -151.873 where: short stacking energy: -92.669 Base-Backbone interact. energy: 0.309 local terms energy: -97.911011 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -24.637 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: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -231.750606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.750606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.759947 (E_RNA) where: Base-Base interactions energy: -143.321 where: short stacking energy: -78.797 Base-Backbone interact. energy: -0.021 local terms energy: -88.418730 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -17.944 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: 405 Temperature: 1.200000 Total energy: -234.127157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.127157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.345362 (E_RNA) where: Base-Base interactions energy: -146.792 where: short stacking energy: -81.823 Base-Backbone interact. energy: -0.412 local terms energy: -87.141371 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -215.075287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.075287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.694388 (E_RNA) where: Base-Base interactions energy: -132.629 where: short stacking energy: -81.317 Base-Backbone interact. energy: -0.214 local terms energy: -84.851815 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -206.035196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.035196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.404024 (E_RNA) where: Base-Base interactions energy: -130.201 where: short stacking energy: -73.305 Base-Backbone interact. energy: -0.775 local terms energy: -75.428147 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -17.296 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: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -200.675875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.675875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.746512 (E_RNA) where: Base-Base interactions energy: -127.903 where: short stacking energy: -70.522 Base-Backbone interact. energy: -0.251 local terms energy: -72.591777 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -10.379 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: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -335.416478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.416478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.797496 (E_RNA) where: Base-Base interactions energy: -225.050 where: short stacking energy: -122.004 Base-Backbone interact. energy: -0.528 local terms energy: -110.219420 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -28.262 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: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -277.856139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.856139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.856139 (E_RNA) where: Base-Base interactions energy: -180.611 where: short stacking energy: -107.427 Base-Backbone interact. energy: -0.227 local terms energy: -97.018683 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -282.588263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.588263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.644886 (E_RNA) where: Base-Base interactions energy: -189.258 where: short stacking energy: -96.314 Base-Backbone interact. energy: -0.161 local terms energy: -93.226354 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -273.764899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.764899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.764899 (E_RNA) where: Base-Base interactions energy: -174.412 where: short stacking energy: -89.555 Base-Backbone interact. energy: -1.974 local terms energy: -97.378417 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -19.041 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: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -246.586049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.586049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.627099 (E_RNA) where: Base-Base interactions energy: -149.858 where: short stacking energy: -91.533 Base-Backbone interact. energy: -0.024 local terms energy: -96.744388 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -245.152411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.152411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.320615 (E_RNA) where: Base-Base interactions energy: -156.381 where: short stacking energy: -88.767 Base-Backbone interact. energy: -0.071 local terms energy: -88.868535 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -20.847 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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -217.572953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.572953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.868197 (E_RNA) where: Base-Base interactions energy: -140.476 where: short stacking energy: -69.600 Base-Backbone interact. energy: -0.952 local terms energy: -76.440055 where: bonds (distance) C4'-P energy: -8.688 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -8.939 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: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -223.431309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.431309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.670524 (E_RNA) where: Base-Base interactions energy: -132.040 where: short stacking energy: -71.503 Base-Backbone interact. energy: -0.231 local terms energy: -91.399249 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -202.602831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.602831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.947693 (E_RNA) where: Base-Base interactions energy: -120.835 where: short stacking energy: -79.202 Base-Backbone interact. energy: -0.915 local terms energy: -81.197545 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -16.456 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: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -209.899190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.899190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.668752 (E_RNA) where: Base-Base interactions energy: -122.583 where: short stacking energy: -64.837 Base-Backbone interact. energy: -0.086 local terms energy: -87.999439 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -329.262429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.262429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.646820 (E_RNA) where: Base-Base interactions energy: -218.429 where: short stacking energy: -108.246 Base-Backbone interact. energy: -0.226 local terms energy: -110.991764 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -27.427 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: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -306.864010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.864010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.989679 (E_RNA) where: Base-Base interactions energy: -203.465 where: short stacking energy: -101.006 Base-Backbone interact. energy: -0.190 local terms energy: -103.334895 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -25.026 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: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -268.739007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.739007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.888730 (E_RNA) where: Base-Base interactions energy: -167.723 where: short stacking energy: -105.688 Base-Backbone interact. energy: -0.795 local terms energy: -100.370575 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -25.628 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: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -263.919524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.919524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.919524 (E_RNA) where: Base-Base interactions energy: -165.188 where: short stacking energy: -98.030 Base-Backbone interact. energy: 0.055 local terms energy: -98.787123 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -256.358241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.358241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.358241 (E_RNA) where: Base-Base interactions energy: -164.308 where: short stacking energy: -97.861 Base-Backbone interact. energy: -0.032 local terms energy: -92.018001 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -233.867742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.867742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.147806 (E_RNA) where: Base-Base interactions energy: -144.035 where: short stacking energy: -77.673 Base-Backbone interact. energy: -0.378 local terms energy: -89.735334 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -13.823 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: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -222.601655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.601655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.750086 (E_RNA) where: Base-Base interactions energy: -140.257 where: short stacking energy: -80.219 Base-Backbone interact. energy: -0.411 local terms energy: -82.081808 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -17.494 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -215.382301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.382301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.773862 (E_RNA) where: Base-Base interactions energy: -131.738 where: short stacking energy: -80.123 Base-Backbone interact. energy: -0.837 local terms energy: -83.199712 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -12.435 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: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -209.990373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.990373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.007490 (E_RNA) where: Base-Base interactions energy: -127.701 where: short stacking energy: -62.294 Base-Backbone interact. energy: -0.523 local terms energy: -81.783477 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -16.642 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: 407 Temperature: 1.350000 Total energy: -200.312392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.312392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.331374 (E_RNA) where: Base-Base interactions energy: -122.477 where: short stacking energy: -57.729 Base-Backbone interact. energy: 1.691 local terms energy: -79.545553 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -10.420 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: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -324.372681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.372681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.388328 (E_RNA) where: Base-Base interactions energy: -220.584 where: short stacking energy: -110.627 Base-Backbone interact. energy: -0.187 local terms energy: -103.617108 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -25.493 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: 408 Temperature: 0.950000 Total energy: -318.538727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.538727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.560910 (E_RNA) where: Base-Base interactions energy: -205.174 where: short stacking energy: -101.477 Base-Backbone interact. energy: -2.531 local terms energy: -110.855993 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -270.065245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.065245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.065245 (E_RNA) where: Base-Base interactions energy: -170.120 where: short stacking energy: -97.865 Base-Backbone interact. energy: -0.269 local terms energy: -99.675728 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -247.380777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.380777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.637536 (E_RNA) where: Base-Base interactions energy: -156.471 where: short stacking energy: -85.571 Base-Backbone interact. energy: -0.316 local terms energy: -90.850399 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -235.182179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.182179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.182179 (E_RNA) where: Base-Base interactions energy: -152.387 where: short stacking energy: -83.123 Base-Backbone interact. energy: -0.239 local terms energy: -82.556520 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -226.677792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.677792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.822138 (E_RNA) where: Base-Base interactions energy: -139.864 where: short stacking energy: -73.715 Base-Backbone interact. energy: -0.221 local terms energy: -86.736905 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -210.025943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.025943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.099119 (E_RNA) where: Base-Base interactions energy: -129.908 where: short stacking energy: -70.148 Base-Backbone interact. energy: 0.710 local terms energy: -80.900661 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -12.110 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: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -230.599280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.599280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.762715 (E_RNA) where: Base-Base interactions energy: -138.585 where: short stacking energy: -77.034 Base-Backbone interact. energy: -0.945 local terms energy: -91.233013 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -22.629 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -224.992441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.992441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.052142 (E_RNA) where: Base-Base interactions energy: -144.261 where: short stacking energy: -80.111 Base-Backbone interact. energy: -0.727 local terms energy: -80.063551 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -15.032 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: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -189.417389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.417389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.594934 (E_RNA) where: Base-Base interactions energy: -126.932 where: short stacking energy: -68.171 Base-Backbone interact. energy: -0.074 local terms energy: -62.588589 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -2.739 tors. eta vs tors. theta energy: -12.704 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: 409 Temperature: 0.900000 Total energy: -329.216176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.216176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.261691 (E_RNA) where: Base-Base interactions energy: -220.730 where: short stacking energy: -111.237 Base-Backbone interact. energy: -0.067 local terms energy: -108.464576 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -325.166194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.166194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.314588 (E_RNA) where: Base-Base interactions energy: -216.540 where: short stacking energy: -106.435 Base-Backbone interact. energy: -0.780 local terms energy: -107.994353 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -25.754 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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -273.516489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.516489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.076624 (E_RNA) where: Base-Base interactions energy: -168.618 where: short stacking energy: -97.591 Base-Backbone interact. energy: -0.059 local terms energy: -105.400033 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -22.051 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: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -244.987638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.987638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.041928 (E_RNA) where: Base-Base interactions energy: -150.895 where: short stacking energy: -70.592 Base-Backbone interact. energy: 0.015 local terms energy: -94.162031 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -15.008 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -263.038876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.038876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.156859 (E_RNA) where: Base-Base interactions energy: -167.617 where: short stacking energy: -100.831 Base-Backbone interact. energy: -0.004 local terms energy: -95.535747 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -230.490353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.490353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.603975 (E_RNA) where: Base-Base interactions energy: -142.121 where: short stacking energy: -89.134 Base-Backbone interact. energy: -0.095 local terms energy: -89.387388 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -220.962147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.962147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.014494 (E_RNA) where: Base-Base interactions energy: -136.477 where: short stacking energy: -69.168 Base-Backbone interact. energy: -1.066 local terms energy: -83.472021 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -15.275 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: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -231.618441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.618441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.729825 (E_RNA) where: Base-Base interactions energy: -140.187 where: short stacking energy: -80.155 Base-Backbone interact. energy: -0.290 local terms energy: -91.252656 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -18.417 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: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -210.570771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.570771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.635123 (E_RNA) where: Base-Base interactions energy: -135.056 where: short stacking energy: -74.150 Base-Backbone interact. energy: -1.027 local terms energy: -74.552161 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -161.453896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.453896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.481558 (E_RNA) where: Base-Base interactions energy: -108.695 where: short stacking energy: -47.643 Base-Backbone interact. energy: -0.287 local terms energy: -54.499021 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -2.555 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -334.659102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.659102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.675390 (E_RNA) where: Base-Base interactions energy: -221.303 where: short stacking energy: -123.117 Base-Backbone interact. energy: -2.587 local terms energy: -110.785904 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -310.461214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.461214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.877087 (E_RNA) where: Base-Base interactions energy: -211.494 where: short stacking energy: -100.647 Base-Backbone interact. energy: -0.473 local terms energy: -98.910512 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -23.147 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: 410 Temperature: 1.000000 Total energy: -271.949751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.949751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.967075 (E_RNA) where: Base-Base interactions energy: -175.941 where: short stacking energy: -92.832 Base-Backbone interact. energy: -0.497 local terms energy: -95.528720 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -243.080526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.080526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.675676 (E_RNA) where: Base-Base interactions energy: -146.925 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.104 local terms energy: -96.646446 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -16.877 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: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -235.555528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.555528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.626377 (E_RNA) where: Base-Base interactions energy: -152.724 where: short stacking energy: -91.536 Base-Backbone interact. energy: -0.588 local terms energy: -82.313655 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -15.093 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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -246.870365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.870365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.870365 (E_RNA) where: Base-Base interactions energy: -150.169 where: short stacking energy: -89.577 Base-Backbone interact. energy: -0.571 local terms energy: -96.130956 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -219.982467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.982467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.026632 (E_RNA) where: Base-Base interactions energy: -141.510 where: short stacking energy: -83.005 Base-Backbone interact. energy: -0.136 local terms energy: -78.380929 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -231.211332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.211332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.439896 (E_RNA) where: Base-Base interactions energy: -149.767 where: short stacking energy: -94.974 Base-Backbone interact. energy: -0.070 local terms energy: -81.603349 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -207.615256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.615256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.636643 (E_RNA) where: Base-Base interactions energy: -118.661 where: short stacking energy: -64.847 Base-Backbone interact. energy: -0.163 local terms energy: -88.812489 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -189.822807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.822807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.927190 (E_RNA) where: Base-Base interactions energy: -111.712 where: short stacking energy: -50.571 Base-Backbone interact. energy: -0.436 local terms energy: -77.778697 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -326.034596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.034596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.043424 (E_RNA) where: Base-Base interactions energy: -216.910 where: short stacking energy: -112.218 Base-Backbone interact. energy: -1.375 local terms energy: -107.758704 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -291.601092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.601092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.608655 (E_RNA) where: Base-Base interactions energy: -192.199 where: short stacking energy: -102.066 Base-Backbone interact. energy: -0.029 local terms energy: -99.381005 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -300.822795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.822795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.858637 (E_RNA) where: Base-Base interactions energy: -199.255 where: short stacking energy: -102.809 Base-Backbone interact. energy: -0.292 local terms energy: -101.312036 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -252.067771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.067771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.091201 (E_RNA) where: Base-Base interactions energy: -161.203 where: short stacking energy: -99.593 Base-Backbone interact. energy: -0.096 local terms energy: -90.792669 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -18.480 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: 411 Temperature: 1.100000 Total energy: -233.066014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.066014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.165679 (E_RNA) where: Base-Base interactions energy: -142.054 where: short stacking energy: -78.595 Base-Backbone interact. energy: 0.192 local terms energy: -91.302941 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -19.107 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: 411 Temperature: 1.150000 Total energy: -241.021033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.021033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.058771 (E_RNA) where: Base-Base interactions energy: -149.932 where: short stacking energy: -88.677 Base-Backbone interact. energy: 1.761 local terms energy: -92.888491 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -242.042525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.042525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.132858 (E_RNA) where: Base-Base interactions energy: -159.674 where: short stacking energy: -76.679 Base-Backbone interact. energy: -0.490 local terms energy: -81.969407 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -14.092 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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -215.297014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.297014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.425045 (E_RNA) where: Base-Base interactions energy: -126.356 where: short stacking energy: -76.197 Base-Backbone interact. energy: -1.663 local terms energy: -87.405502 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -19.412 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -204.564738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.564738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.652710 (E_RNA) where: Base-Base interactions energy: -126.373 where: short stacking energy: -67.853 Base-Backbone interact. energy: -0.086 local terms energy: -78.193830 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -10.342 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: 411 Temperature: 1.350000 Total energy: -179.627158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.627158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.560416 (E_RNA) where: Base-Base interactions energy: -105.640 where: short stacking energy: -57.345 Base-Backbone interact. energy: -0.225 local terms energy: -74.695124 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -297.183544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.183544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.236544 (E_RNA) where: Base-Base interactions energy: -186.345 where: short stacking energy: -92.779 Base-Backbone interact. energy: -1.994 local terms energy: -108.897621 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -20.219 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -319.959141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.959141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.120015 (E_RNA) where: Base-Base interactions energy: -215.565 where: short stacking energy: -114.975 Base-Backbone interact. energy: -1.415 local terms energy: -103.140481 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -30.481 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -254.722339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.722339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.731002 (E_RNA) where: Base-Base interactions energy: -162.003 where: short stacking energy: -91.719 Base-Backbone interact. energy: -1.123 local terms energy: -91.604558 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -294.635225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.635225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.780250 (E_RNA) where: Base-Base interactions energy: -194.697 where: short stacking energy: -96.696 Base-Backbone interact. energy: 0.008 local terms energy: -100.090883 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -22.865 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -271.391592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.391592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.461321 (E_RNA) where: Base-Base interactions energy: -174.712 where: short stacking energy: -106.835 Base-Backbone interact. energy: -0.849 local terms energy: -95.900691 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -236.442531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.442531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.653059 (E_RNA) where: Base-Base interactions energy: -140.854 where: short stacking energy: -86.554 Base-Backbone interact. energy: 1.991 local terms energy: -97.789446 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -21.990 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: 412 Temperature: 1.200000 Total energy: -233.185651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.185651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.256414 (E_RNA) where: Base-Base interactions energy: -149.274 where: short stacking energy: -74.403 Base-Backbone interact. energy: -0.170 local terms energy: -83.812440 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -226.094756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.094756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.094756 (E_RNA) where: Base-Base interactions energy: -138.294 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.136 local terms energy: -87.663922 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -224.625773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.625773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.953703 (E_RNA) where: Base-Base interactions energy: -131.623 where: short stacking energy: -75.425 Base-Backbone interact. energy: -0.320 local terms energy: -93.010826 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -195.318037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.318037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.522084 (E_RNA) where: Base-Base interactions energy: -113.291 where: short stacking energy: -62.744 Base-Backbone interact. energy: -0.677 local terms energy: -82.554613 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -14.006 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -292.417941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.417941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.427631 (E_RNA) where: Base-Base interactions energy: -197.939 where: short stacking energy: -107.326 Base-Backbone interact. energy: -0.166 local terms energy: -94.322577 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -319.468058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.468058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.539135 (E_RNA) where: Base-Base interactions energy: -212.039 where: short stacking energy: -121.167 Base-Backbone interact. energy: -0.388 local terms energy: -107.111473 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -270.784898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.784898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.021236 (E_RNA) where: Base-Base interactions energy: -171.850 where: short stacking energy: -103.613 Base-Backbone interact. energy: -0.183 local terms energy: -98.987617 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -23.875 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: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -294.069360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.069360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.224016 (E_RNA) where: Base-Base interactions energy: -198.803 where: short stacking energy: -91.379 Base-Backbone interact. energy: -0.145 local terms energy: -95.276632 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -251.594615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.594615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.684285 (E_RNA) where: Base-Base interactions energy: -158.103 where: short stacking energy: -94.486 Base-Backbone interact. energy: -0.515 local terms energy: -93.065659 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -19.101 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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -229.656739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.656739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.162299 (E_RNA) where: Base-Base interactions energy: -136.985 where: short stacking energy: -72.934 Base-Backbone interact. energy: -0.386 local terms energy: -92.791385 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -18.356 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -194.730139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.730139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.234725 (E_RNA) where: Base-Base interactions energy: -116.582 where: short stacking energy: -68.057 Base-Backbone interact. energy: -0.929 local terms energy: -77.724019 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -13.529 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -222.523887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.523887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.542748 (E_RNA) where: Base-Base interactions energy: -134.022 where: short stacking energy: -78.086 Base-Backbone interact. energy: -0.288 local terms energy: -88.231962 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -216.895616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.895616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.140672 (E_RNA) where: Base-Base interactions energy: -132.596 where: short stacking energy: -80.074 Base-Backbone interact. energy: -0.028 local terms energy: -84.516627 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -16.575 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: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -191.951649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.951649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.077673 (E_RNA) where: Base-Base interactions energy: -123.562 where: short stacking energy: -65.988 Base-Backbone interact. energy: -0.129 local terms energy: -68.386271 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -11.075 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -9.896 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: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -326.456163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.456163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.498152 (E_RNA) where: Base-Base interactions energy: -213.336 where: short stacking energy: -108.467 Base-Backbone interact. energy: -2.837 local terms energy: -110.325059 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -27.189 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -277.978385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.978385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.067625 (E_RNA) where: Base-Base interactions energy: -180.093 where: short stacking energy: -94.855 Base-Backbone interact. energy: -1.057 local terms energy: -96.917083 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -23.304 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -305.377156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.377156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.445330 (E_RNA) where: Base-Base interactions energy: -197.998 where: short stacking energy: -103.789 Base-Backbone interact. energy: -0.632 local terms energy: -106.815345 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -267.317186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.317186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.336270 (E_RNA) where: Base-Base interactions energy: -169.560 where: short stacking energy: -105.667 Base-Backbone interact. energy: 0.420 local terms energy: -98.196308 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -25.049 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: 414 Temperature: 1.100000 Total energy: -261.621745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.621745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.683766 (E_RNA) where: Base-Base interactions energy: -160.504 where: short stacking energy: -99.097 Base-Backbone interact. energy: 0.083 local terms energy: -101.262829 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -23.416 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -250.718623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.718623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.798302 (E_RNA) where: Base-Base interactions energy: -169.872 where: short stacking energy: -92.867 Base-Backbone interact. energy: -0.019 local terms energy: -80.907011 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -219.899312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.899312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.337483 (E_RNA) where: Base-Base interactions energy: -137.436 where: short stacking energy: -77.735 Base-Backbone interact. energy: -0.372 local terms energy: -82.528681 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -14.325 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -183.194321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.194321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.118275 (E_RNA) where: Base-Base interactions energy: -119.861 where: short stacking energy: -65.886 Base-Backbone interact. energy: -1.280 local terms energy: -62.976905 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -10.105 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -205.743916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.743916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.157092 (E_RNA) where: Base-Base interactions energy: -123.332 where: short stacking energy: -61.017 Base-Backbone interact. energy: -0.099 local terms energy: -82.726640 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -15.391 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: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -201.514162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.514162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.717967 (E_RNA) where: Base-Base interactions energy: -116.584 where: short stacking energy: -68.115 Base-Backbone interact. energy: -0.640 local terms energy: -84.494199 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -319.169474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.169474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.234091 (E_RNA) where: Base-Base interactions energy: -211.650 where: short stacking energy: -112.509 Base-Backbone interact. energy: -0.063 local terms energy: -107.521236 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -24.662 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: 415 Temperature: 0.950000 Total energy: -305.724097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.724097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.888678 (E_RNA) where: Base-Base interactions energy: -198.513 where: short stacking energy: -104.586 Base-Backbone interact. energy: -0.013 local terms energy: -107.362598 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -29.207 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: 415 Temperature: 1.000000 Total energy: -278.313028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.313028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.339574 (E_RNA) where: Base-Base interactions energy: -177.161 where: short stacking energy: -105.975 Base-Backbone interact. energy: -0.116 local terms energy: -101.061848 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -269.339903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.339903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.390832 (E_RNA) where: Base-Base interactions energy: -174.269 where: short stacking energy: -103.988 Base-Backbone interact. energy: -1.479 local terms energy: -93.643558 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -241.231945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.231945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.377608 (E_RNA) where: Base-Base interactions energy: -150.823 where: short stacking energy: -76.594 Base-Backbone interact. energy: -1.831 local terms energy: -88.722764 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -10.580 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: 415 Temperature: 1.150000 Total energy: -241.446533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.446533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.446533 (E_RNA) where: Base-Base interactions energy: -148.433 where: short stacking energy: -83.632 Base-Backbone interact. energy: -0.753 local terms energy: -92.260186 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -234.990899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.990899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.235053 (E_RNA) where: Base-Base interactions energy: -139.732 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.571 local terms energy: -94.931726 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -19.396 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -229.118542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.118542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.490975 (E_RNA) where: Base-Base interactions energy: -142.037 where: short stacking energy: -79.191 Base-Backbone interact. energy: -0.789 local terms energy: -86.664916 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -18.821 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -159.774061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.774061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.034788 (E_RNA) where: Base-Base interactions energy: -85.929 where: short stacking energy: -48.105 Base-Backbone interact. energy: -0.213 local terms energy: -77.892543 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -8.982 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -194.705790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.705790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.736154 (E_RNA) where: Base-Base interactions energy: -114.676 where: short stacking energy: -66.969 Base-Backbone interact. energy: -0.194 local terms energy: -80.865839 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -326.103490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.103490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.265662 (E_RNA) where: Base-Base interactions energy: -210.838 where: short stacking energy: -106.919 Base-Backbone interact. energy: 0.316 local terms energy: -115.743928 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -30.499 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: 416 Temperature: 0.950000 Total energy: -321.246508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.246508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.298940 (E_RNA) where: Base-Base interactions energy: -215.328 where: short stacking energy: -109.136 Base-Backbone interact. energy: -2.293 local terms energy: -103.677468 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -26.932 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: 416 Temperature: 1.000000 Total energy: -269.371911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.371911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.417159 (E_RNA) where: Base-Base interactions energy: -168.325 where: short stacking energy: -92.393 Base-Backbone interact. energy: -0.359 local terms energy: -100.732427 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -19.561 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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -265.360928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.360928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.435904 (E_RNA) where: Base-Base interactions energy: -165.597 where: short stacking energy: -98.198 Base-Backbone interact. energy: -1.945 local terms energy: -97.893873 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -247.982099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.982099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.012905 (E_RNA) where: Base-Base interactions energy: -165.093 where: short stacking energy: -92.762 Base-Backbone interact. energy: -0.083 local terms energy: -82.836437 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -227.549001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.549001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.549001 (E_RNA) where: Base-Base interactions energy: -151.506 where: short stacking energy: -72.531 Base-Backbone interact. energy: -0.942 local terms energy: -75.101562 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -229.851531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.851531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.088544 (E_RNA) where: Base-Base interactions energy: -140.903 where: short stacking energy: -80.914 Base-Backbone interact. energy: -1.274 local terms energy: -87.911567 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -16.178 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -212.857749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.857749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.117714 (E_RNA) where: Base-Base interactions energy: -122.575 where: short stacking energy: -67.220 Base-Backbone interact. energy: -0.555 local terms energy: -89.987909 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -15.001 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: 416 Temperature: 1.300000 Total energy: -201.885341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.885341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.242526 (E_RNA) where: Base-Base interactions energy: -118.306 where: short stacking energy: -71.704 Base-Backbone interact. energy: -0.194 local terms energy: -83.742608 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -186.215951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.215951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.683162 (E_RNA) where: Base-Base interactions energy: -117.084 where: short stacking energy: -65.535 Base-Backbone interact. energy: -1.192 local terms energy: -68.407198 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -9.249 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: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -317.937485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.937485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.983934 (E_RNA) where: Base-Base interactions energy: -207.758 where: short stacking energy: -107.338 Base-Backbone interact. energy: -0.224 local terms energy: -110.001707 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -317.333188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.333188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.475351 (E_RNA) where: Base-Base interactions energy: -217.705 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.222 local terms energy: -99.549284 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -28.210 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: 417 Temperature: 1.000000 Total energy: -256.936521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.936521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.205079 (E_RNA) where: Base-Base interactions energy: -157.231 where: short stacking energy: -97.719 Base-Backbone interact. energy: -0.113 local terms energy: -100.861326 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -248.991971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.991971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.012729 (E_RNA) where: Base-Base interactions energy: -153.285 where: short stacking energy: -83.454 Base-Backbone interact. energy: -0.126 local terms energy: -95.600853 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -22.125 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: 417 Temperature: 1.100000 Total energy: -250.809394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.809394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.820506 (E_RNA) where: Base-Base interactions energy: -164.372 where: short stacking energy: -82.909 Base-Backbone interact. energy: -0.082 local terms energy: -86.366280 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -21.477 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: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -237.632558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.632558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.721742 (E_RNA) where: Base-Base interactions energy: -153.402 where: short stacking energy: -81.138 Base-Backbone interact. energy: 0.116 local terms energy: -84.435196 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -18.735 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -222.503688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.503688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.570942 (E_RNA) where: Base-Base interactions energy: -141.932 where: short stacking energy: -78.366 Base-Backbone interact. energy: -0.788 local terms energy: -79.850786 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -226.174898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.174898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.352335 (E_RNA) where: Base-Base interactions energy: -143.522 where: short stacking energy: -74.811 Base-Backbone interact. energy: -0.083 local terms energy: -82.746550 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -16.995 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: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -217.373054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.373054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.574682 (E_RNA) where: Base-Base interactions energy: -140.225 where: short stacking energy: -68.706 Base-Backbone interact. energy: -1.489 local terms energy: -75.860720 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -202.389946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.389946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.752615 (E_RNA) where: Base-Base interactions energy: -123.801 where: short stacking energy: -68.646 Base-Backbone interact. energy: 4.305 local terms energy: -83.256573 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -19.266 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -331.000113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.000113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.054946 (E_RNA) where: Base-Base interactions energy: -223.027 where: short stacking energy: -116.655 Base-Backbone interact. energy: -1.140 local terms energy: -106.887714 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -30.010 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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -317.310565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.310565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.549428 (E_RNA) where: Base-Base interactions energy: -210.091 where: short stacking energy: -108.690 Base-Backbone interact. energy: -1.952 local terms energy: -105.506644 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -29.608 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -274.364152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.364152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.475604 (E_RNA) where: Base-Base interactions energy: -172.061 where: short stacking energy: -98.396 Base-Backbone interact. energy: -0.048 local terms energy: -102.366721 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -24.058 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: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -258.565634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.565634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.565634 (E_RNA) where: Base-Base interactions energy: -154.235 where: short stacking energy: -83.445 Base-Backbone interact. energy: -0.048 local terms energy: -104.282813 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -250.150525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.150525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.191186 (E_RNA) where: Base-Base interactions energy: -151.366 where: short stacking energy: -81.654 Base-Backbone interact. energy: -0.094 local terms energy: -98.731493 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -245.839945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.839945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.419129 (E_RNA) where: Base-Base interactions energy: -157.972 where: short stacking energy: -86.389 Base-Backbone interact. energy: 3.192 local terms energy: -91.639252 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -220.997247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.997247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.166282 (E_RNA) where: Base-Base interactions energy: -142.724 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.758 local terms energy: -77.684050 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -11.071 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: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -225.856968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.856968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.040840 (E_RNA) where: Base-Base interactions energy: -137.148 where: short stacking energy: -77.138 Base-Backbone interact. energy: -0.738 local terms energy: -88.154522 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -17.042 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: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -207.192728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.192728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.847625 (E_RNA) where: Base-Base interactions energy: -121.226 where: short stacking energy: -71.566 Base-Backbone interact. energy: -1.159 local terms energy: -85.462462 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -209.805466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.805466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.960921 (E_RNA) where: Base-Base interactions energy: -138.096 where: short stacking energy: -73.705 Base-Backbone interact. energy: -0.178 local terms energy: -71.686093 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -7.354 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -17.921 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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -329.444844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.444844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.588184 (E_RNA) where: Base-Base interactions energy: -219.157 where: short stacking energy: -113.510 Base-Backbone interact. energy: -1.494 local terms energy: -108.937417 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -29.965 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -313.291612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.291612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.391990 (E_RNA) where: Base-Base interactions energy: -204.381 where: short stacking energy: -99.376 Base-Backbone interact. energy: -0.442 local terms energy: -108.569214 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -262.186374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.186374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.247987 (E_RNA) where: Base-Base interactions energy: -163.017 where: short stacking energy: -96.122 Base-Backbone interact. energy: -0.117 local terms energy: -99.113805 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -264.835763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.835763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.893754 (E_RNA) where: Base-Base interactions energy: -162.414 where: short stacking energy: -101.953 Base-Backbone interact. energy: -0.003 local terms energy: -102.476694 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -245.709548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.709548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.024920 (E_RNA) where: Base-Base interactions energy: -158.362 where: short stacking energy: -85.728 Base-Backbone interact. energy: 0.120 local terms energy: -87.783129 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -243.259743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.259743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.292667 (E_RNA) where: Base-Base interactions energy: -148.578 where: short stacking energy: -84.672 Base-Backbone interact. energy: -0.099 local terms energy: -94.615374 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -221.693768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.693768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.293104 (E_RNA) where: Base-Base interactions energy: -137.360 where: short stacking energy: -73.262 Base-Backbone interact. energy: -0.027 local terms energy: -84.906971 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -18.302 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: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -203.229278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.229278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.393526 (E_RNA) where: Base-Base interactions energy: -132.610 where: short stacking energy: -73.052 Base-Backbone interact. energy: -0.418 local terms energy: -70.365884 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -197.986739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.986739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.507968 (E_RNA) where: Base-Base interactions energy: -123.888 where: short stacking energy: -69.470 Base-Backbone interact. energy: -0.113 local terms energy: -77.507713 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -201.410724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.410724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.910632 (E_RNA) where: Base-Base interactions energy: -127.309 where: short stacking energy: -66.268 Base-Backbone interact. energy: -0.205 local terms energy: -74.396736 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -12.269 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -312.155752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.155752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.318437 (E_RNA) where: Base-Base interactions energy: -211.970 where: short stacking energy: -110.389 Base-Backbone interact. energy: -0.351 local terms energy: -99.997317 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -27.221 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: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -297.673738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.673738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.044551 (E_RNA) where: Base-Base interactions energy: -189.871 where: short stacking energy: -107.456 Base-Backbone interact. energy: -0.015 local terms energy: -108.158847 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -24.896 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -276.644032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.644032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.790561 (E_RNA) where: Base-Base interactions energy: -176.276 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.001 local terms energy: -100.513995 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -247.290640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.290640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.397801 (E_RNA) where: Base-Base interactions energy: -150.730 where: short stacking energy: -83.040 Base-Backbone interact. energy: -0.134 local terms energy: -96.533566 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -18.561 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: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -258.089963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.089963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.178754 (E_RNA) where: Base-Base interactions energy: -165.473 where: short stacking energy: -87.252 Base-Backbone interact. energy: -0.606 local terms energy: -92.100116 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -238.313858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.313858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.439596 (E_RNA) where: Base-Base interactions energy: -154.117 where: short stacking energy: -90.572 Base-Backbone interact. energy: 0.689 local terms energy: -85.011790 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -25.046 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -224.662948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.662948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.809442 (E_RNA) where: Base-Base interactions energy: -139.548 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.331 local terms energy: -84.931173 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -208.301893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.301893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.825307 (E_RNA) where: Base-Base interactions energy: -129.829 where: short stacking energy: -73.136 Base-Backbone interact. energy: -0.015 local terms energy: -79.981227 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -13.220 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -210.965121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.965121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.099516 (E_RNA) where: Base-Base interactions energy: -130.905 where: short stacking energy: -77.539 Base-Backbone interact. energy: 0.598 local terms energy: -80.792600 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -13.475 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: 420 Temperature: 1.350000 Total energy: -205.331901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.331901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.662818 (E_RNA) where: Base-Base interactions energy: -123.907 where: short stacking energy: -67.894 Base-Backbone interact. energy: -0.527 local terms energy: -81.229211 where: bonds (distance) C4'-P energy: -7.884 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -15.637 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: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -330.353779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.353779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.369017 (E_RNA) where: Base-Base interactions energy: -219.931 where: short stacking energy: -110.745 Base-Backbone interact. energy: -2.793 local terms energy: -107.645551 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -28.889 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: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -313.960079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.960079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.205645 (E_RNA) where: Base-Base interactions energy: -209.376 where: short stacking energy: -110.723 Base-Backbone interact. energy: -0.373 local terms energy: -104.456912 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -28.781 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: 421 Temperature: 1.000000 Total energy: -257.718681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.718681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.810966 (E_RNA) where: Base-Base interactions energy: -164.397 where: short stacking energy: -94.655 Base-Backbone interact. energy: -0.107 local terms energy: -93.306934 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -22.572 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: 421 Temperature: 1.050000 Total energy: -257.155441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.155441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.226180 (E_RNA) where: Base-Base interactions energy: -159.846 where: short stacking energy: -94.312 Base-Backbone interact. energy: -1.306 local terms energy: -96.074120 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -249.826905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.826905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.061300 (E_RNA) where: Base-Base interactions energy: -154.336 where: short stacking energy: -97.660 Base-Backbone interact. energy: 0.213 local terms energy: -95.937806 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -23.966 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -223.380764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.380764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.682542 (E_RNA) where: Base-Base interactions energy: -135.506 where: short stacking energy: -79.462 Base-Backbone interact. energy: -1.025 local terms energy: -87.151848 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -16.591 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -232.635524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.635524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.852001 (E_RNA) where: Base-Base interactions energy: -142.499 where: short stacking energy: -84.645 Base-Backbone interact. energy: -0.862 local terms energy: -89.490662 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -225.662157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.662157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.764915 (E_RNA) where: Base-Base interactions energy: -141.851 where: short stacking energy: -81.656 Base-Backbone interact. energy: -0.032 local terms energy: -83.881452 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -14.665 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: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -224.803626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.803626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.891819 (E_RNA) where: Base-Base interactions energy: -140.916 where: short stacking energy: -81.056 Base-Backbone interact. energy: -0.447 local terms energy: -83.528842 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -20.928 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: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -182.639381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.639381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.992288 (E_RNA) where: Base-Base interactions energy: -120.558 where: short stacking energy: -50.798 Base-Backbone interact. energy: -0.327 local terms energy: -62.106970 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -4.442 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: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -327.264180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.264180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.392843 (E_RNA) where: Base-Base interactions energy: -216.258 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.915 local terms energy: -110.220355 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -325.650380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.650380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.751449 (E_RNA) where: Base-Base interactions energy: -218.564 where: short stacking energy: -114.407 Base-Backbone interact. energy: -0.828 local terms energy: -106.359644 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -262.496635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.496635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.555690 (E_RNA) where: Base-Base interactions energy: -165.724 where: short stacking energy: -98.747 Base-Backbone interact. energy: 0.215 local terms energy: -97.046305 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -25.497 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: 422 Temperature: 1.050000 Total energy: -255.096517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.096517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.229848 (E_RNA) where: Base-Base interactions energy: -158.755 where: short stacking energy: -92.324 Base-Backbone interact. energy: -0.095 local terms energy: -96.380201 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -26.527 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -244.049946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.049946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.236982 (E_RNA) where: Base-Base interactions energy: -155.529 where: short stacking energy: -81.077 Base-Backbone interact. energy: -0.320 local terms energy: -88.387581 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -240.841216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.841216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.869367 (E_RNA) where: Base-Base interactions energy: -149.566 where: short stacking energy: -81.456 Base-Backbone interact. energy: -0.567 local terms energy: -90.736635 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -239.933233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.933233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.047458 (E_RNA) where: Base-Base interactions energy: -145.205 where: short stacking energy: -82.351 Base-Backbone interact. energy: -0.345 local terms energy: -94.497855 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -225.375348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.375348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.638539 (E_RNA) where: Base-Base interactions energy: -132.661 where: short stacking energy: -76.103 Base-Backbone interact. energy: -0.042 local terms energy: -92.934970 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -18.282 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: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -219.368477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.368477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.978921 (E_RNA) where: Base-Base interactions energy: -148.666 where: short stacking energy: -79.781 Base-Backbone interact. energy: -0.184 local terms energy: -71.128275 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -7.900 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -12.871 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: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -196.158816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.158816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.206103 (E_RNA) where: Base-Base interactions energy: -110.737 where: short stacking energy: -56.311 Base-Backbone interact. energy: 0.045 local terms energy: -85.514173 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -9.179 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: 423 Temperature: 0.900000 Total energy: -331.186574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.186574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.261535 (E_RNA) where: Base-Base interactions energy: -221.181 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.904 local terms energy: -109.176798 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -27.311 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: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -319.655312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.655312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.875173 (E_RNA) where: Base-Base interactions energy: -212.097 where: short stacking energy: -106.386 Base-Backbone interact. energy: -3.220 local terms energy: -104.558167 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -24.929 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: 423 Temperature: 1.000000 Total energy: -250.780905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.780905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.884140 (E_RNA) where: Base-Base interactions energy: -157.117 where: short stacking energy: -95.396 Base-Backbone interact. energy: 0.681 local terms energy: -94.448148 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -17.791 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: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -260.319303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.319303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.805795 (E_RNA) where: Base-Base interactions energy: -167.378 where: short stacking energy: -92.055 Base-Backbone interact. energy: -0.394 local terms energy: -93.033364 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -17.247 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: 423 Temperature: 1.100000 Total energy: -238.360292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.360292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.435267 (E_RNA) where: Base-Base interactions energy: -144.661 where: short stacking energy: -77.420 Base-Backbone interact. energy: -1.402 local terms energy: -92.373023 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -17.415 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: 423 Temperature: 1.150000 Total energy: -251.025249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.025249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.448923 (E_RNA) where: Base-Base interactions energy: -153.478 where: short stacking energy: -88.194 Base-Backbone interact. energy: -0.944 local terms energy: -97.026536 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -24.094 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: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -225.365792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.365792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.621333 (E_RNA) where: Base-Base interactions energy: -143.841 where: short stacking energy: -85.974 Base-Backbone interact. energy: -0.213 local terms energy: -81.566868 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -207.445528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.445528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.463762 (E_RNA) where: Base-Base interactions energy: -125.259 where: short stacking energy: -63.094 Base-Backbone interact. energy: -1.429 local terms energy: -80.775032 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -181.825444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.825444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.479662 (E_RNA) where: Base-Base interactions energy: -105.486 where: short stacking energy: -53.559 Base-Backbone interact. energy: -0.229 local terms energy: -76.764590 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -6.273 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: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -210.971050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.971050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.097128 (E_RNA) where: Base-Base interactions energy: -135.189 where: short stacking energy: -74.515 Base-Backbone interact. energy: -0.755 local terms energy: -75.152444 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -17.845 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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -319.514971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.514971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.573726 (E_RNA) where: Base-Base interactions energy: -211.653 where: short stacking energy: -110.336 Base-Backbone interact. energy: -0.058 local terms energy: -107.862597 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -28.199 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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -298.942021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.942021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.955614 (E_RNA) where: Base-Base interactions energy: -193.227 where: short stacking energy: -91.699 Base-Backbone interact. energy: -0.353 local terms energy: -105.375946 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -283.211126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.211126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.222105 (E_RNA) where: Base-Base interactions energy: -179.306 where: short stacking energy: -103.250 Base-Backbone interact. energy: -0.064 local terms energy: -103.852575 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -251.414286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.414286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.546234 (E_RNA) where: Base-Base interactions energy: -150.321 where: short stacking energy: -91.291 Base-Backbone interact. energy: 0.407 local terms energy: -101.632106 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -19.518 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: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -235.650969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.650969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.704074 (E_RNA) where: Base-Base interactions energy: -148.663 where: short stacking energy: -75.118 Base-Backbone interact. energy: -0.372 local terms energy: -86.668743 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -15.151 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: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -218.914542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.914542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.914542 (E_RNA) where: Base-Base interactions energy: -137.891 where: short stacking energy: -73.805 Base-Backbone interact. energy: -0.143 local terms energy: -80.880637 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -8.282 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: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -263.892377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.892377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.072667 (E_RNA) where: Base-Base interactions energy: -165.956 where: short stacking energy: -84.021 Base-Backbone interact. energy: -1.093 local terms energy: -97.023846 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -216.482358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.482358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.508470 (E_RNA) where: Base-Base interactions energy: -130.171 where: short stacking energy: -60.195 Base-Backbone interact. energy: -0.687 local terms energy: -85.650530 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -15.683 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: 424 Temperature: 1.300000 Total energy: -175.746105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.746105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.566410 (E_RNA) where: Base-Base interactions energy: -109.293 where: short stacking energy: -53.324 Base-Backbone interact. energy: 0.736 local terms energy: -68.009442 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -168.661729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.661729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.355409 (E_RNA) where: Base-Base interactions energy: -100.111 where: short stacking energy: -54.161 Base-Backbone interact. energy: -0.398 local terms energy: -68.846338 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -320.853731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.853731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.865899 (E_RNA) where: Base-Base interactions energy: -216.180 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.707 local terms energy: -103.978445 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -25.385 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -323.435225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.435225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.451233 (E_RNA) where: Base-Base interactions energy: -213.404 where: short stacking energy: -106.808 Base-Backbone interact. energy: -0.981 local terms energy: -109.066271 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -28.937 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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -277.599499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.599499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.177155 (E_RNA) where: Base-Base interactions energy: -173.705 where: short stacking energy: -116.677 Base-Backbone interact. energy: -0.031 local terms energy: -104.441187 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -29.553 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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -240.020839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.020839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.353774 (E_RNA) where: Base-Base interactions energy: -144.999 where: short stacking energy: -87.100 Base-Backbone interact. energy: -0.238 local terms energy: -95.116643 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -21.695 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: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -260.895095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.895095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.964446 (E_RNA) where: Base-Base interactions energy: -167.831 where: short stacking energy: -93.276 Base-Backbone interact. energy: 1.034 local terms energy: -94.167096 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -24.227 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: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -248.607258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.607258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.017929 (E_RNA) where: Base-Base interactions energy: -152.114 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.434 local terms energy: -96.470111 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -24.415 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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -226.301454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.301454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.368311 (E_RNA) where: Base-Base interactions energy: -140.333 where: short stacking energy: -86.377 Base-Backbone interact. energy: -0.024 local terms energy: -86.011401 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -222.386295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.386295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.538262 (E_RNA) where: Base-Base interactions energy: -133.836 where: short stacking energy: -77.195 Base-Backbone interact. energy: -0.920 local terms energy: -87.782656 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -18.259 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: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -210.362248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.362248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.793614 (E_RNA) where: Base-Base interactions energy: -124.368 where: short stacking energy: -64.562 Base-Backbone interact. energy: -0.741 local terms energy: -85.684346 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -13.694 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: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -171.018401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.018401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.205874 (E_RNA) where: Base-Base interactions energy: -106.755 where: short stacking energy: -51.494 Base-Backbone interact. energy: -0.215 local terms energy: -64.235955 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -9.735 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -6.899 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: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -333.114400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.114400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.114400 (E_RNA) where: Base-Base interactions energy: -218.967 where: short stacking energy: -121.414 Base-Backbone interact. energy: -0.380 local terms energy: -113.767062 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -316.362327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.362327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.405295 (E_RNA) where: Base-Base interactions energy: -208.286 where: short stacking energy: -103.257 Base-Backbone interact. energy: -0.224 local terms energy: -107.895302 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -23.643 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: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -255.789800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.789800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.940969 (E_RNA) where: Base-Base interactions energy: -157.780 where: short stacking energy: -96.541 Base-Backbone interact. energy: -0.164 local terms energy: -97.997600 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -24.078 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: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -247.721205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.721205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.814467 (E_RNA) where: Base-Base interactions energy: -152.807 where: short stacking energy: -88.413 Base-Backbone interact. energy: 0.002 local terms energy: -95.009278 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -22.722 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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -254.386522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.386522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.483526 (E_RNA) where: Base-Base interactions energy: -164.856 where: short stacking energy: -92.563 Base-Backbone interact. energy: 0.815 local terms energy: -90.442712 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -22.369 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: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -212.912424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.912424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.045607 (E_RNA) where: Base-Base interactions energy: -135.137 where: short stacking energy: -67.477 Base-Backbone interact. energy: 0.207 local terms energy: -78.115457 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -229.516279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.516279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.627064 (E_RNA) where: Base-Base interactions energy: -148.556 where: short stacking energy: -79.921 Base-Backbone interact. energy: -0.197 local terms energy: -80.874518 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -13.839 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: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -212.026305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.026305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.232724 (E_RNA) where: Base-Base interactions energy: -127.485 where: short stacking energy: -75.043 Base-Backbone interact. energy: -0.128 local terms energy: -84.620123 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -210.396515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.396515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.543360 (E_RNA) where: Base-Base interactions energy: -132.759 where: short stacking energy: -72.824 Base-Backbone interact. energy: -0.265 local terms energy: -77.519043 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -193.527217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.527217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.979123 (E_RNA) where: Base-Base interactions energy: -119.745 where: short stacking energy: -62.718 Base-Backbone interact. energy: -1.455 local terms energy: -72.778580 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -11.636 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -333.672814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.672814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.683605 (E_RNA) where: Base-Base interactions energy: -217.432 where: short stacking energy: -120.897 Base-Backbone interact. energy: -2.579 local terms energy: -113.672775 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -30.940 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: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -260.247835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.247835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.272500 (E_RNA) where: Base-Base interactions energy: -157.911 where: short stacking energy: -95.388 Base-Backbone interact. energy: -0.343 local terms energy: -102.018300 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -25.602 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -299.041696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.041696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.081860 (E_RNA) where: Base-Base interactions energy: -196.140 where: short stacking energy: -98.882 Base-Backbone interact. energy: -0.293 local terms energy: -102.648889 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -261.189474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.189474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.364261 (E_RNA) where: Base-Base interactions energy: -167.533 where: short stacking energy: -100.580 Base-Backbone interact. energy: -1.190 local terms energy: -92.641044 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -25.301 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: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -248.384465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.384465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.638233 (E_RNA) where: Base-Base interactions energy: -151.892 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.295 local terms energy: -96.450741 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -17.987 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: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -235.736375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.736375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.753583 (E_RNA) where: Base-Base interactions energy: -144.200 where: short stacking energy: -75.841 Base-Backbone interact. energy: 1.060 local terms energy: -92.613317 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -231.546005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.546005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.563861 (E_RNA) where: Base-Base interactions energy: -149.113 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.687 local terms energy: -81.763443 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -8.179 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -13.444 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -213.269730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.269730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.505767 (E_RNA) where: Base-Base interactions energy: -129.549 where: short stacking energy: -72.049 Base-Backbone interact. energy: 0.033 local terms energy: -83.989766 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -16.275 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: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -187.396338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.396338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.530471 (E_RNA) where: Base-Base interactions energy: -121.244 where: short stacking energy: -58.844 Base-Backbone interact. energy: -1.387 local terms energy: -64.898888 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -10.400 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: 427 Temperature: 1.350000 Total energy: -196.240866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.240866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.522063 (E_RNA) where: Base-Base interactions energy: -120.050 where: short stacking energy: -65.301 Base-Backbone interact. energy: -0.041 local terms energy: -76.431048 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -16.161 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: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -327.973016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.973016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.088445 (E_RNA) where: Base-Base interactions energy: -216.714 where: short stacking energy: -117.363 Base-Backbone interact. energy: -4.091 local terms energy: -107.284131 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -279.010864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.010864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.010864 (E_RNA) where: Base-Base interactions energy: -171.615 where: short stacking energy: -96.908 Base-Backbone interact. energy: -0.377 local terms energy: -107.019608 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -303.984233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.984233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.984233 (E_RNA) where: Base-Base interactions energy: -208.218 where: short stacking energy: -102.320 Base-Backbone interact. energy: -0.178 local terms energy: -95.588806 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -254.354167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.354167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.380247 (E_RNA) where: Base-Base interactions energy: -157.110 where: short stacking energy: -87.731 Base-Backbone interact. energy: -0.239 local terms energy: -97.031273 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -236.448575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.448575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.664157 (E_RNA) where: Base-Base interactions energy: -146.249 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.058 local terms energy: -90.357752 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -18.924 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -253.544909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.544909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.132336 (E_RNA) where: Base-Base interactions energy: -164.145 where: short stacking energy: -88.333 Base-Backbone interact. energy: -0.021 local terms energy: -89.966285 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -23.054 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -235.660003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.660003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.150993 (E_RNA) where: Base-Base interactions energy: -140.615 where: short stacking energy: -93.054 Base-Backbone interact. energy: 0.914 local terms energy: -97.450698 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -216.273186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.273186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.916129 (E_RNA) where: Base-Base interactions energy: -137.177 where: short stacking energy: -74.652 Base-Backbone interact. energy: -0.382 local terms energy: -79.356971 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -198.185248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.185248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.523027 (E_RNA) where: Base-Base interactions energy: -116.360 where: short stacking energy: -62.586 Base-Backbone interact. energy: -0.983 local terms energy: -81.180104 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -14.964 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -208.794395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.794395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.796120 (E_RNA) where: Base-Base interactions energy: -123.554 where: short stacking energy: -65.008 Base-Backbone interact. energy: -0.003 local terms energy: -85.239069 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -18.670 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: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -325.642019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.642019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.088076 (E_RNA) where: Base-Base interactions energy: -215.133 where: short stacking energy: -111.662 Base-Backbone interact. energy: -0.737 local terms energy: -110.217985 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -28.690 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: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -298.047609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.047609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.107252 (E_RNA) where: Base-Base interactions energy: -201.091 where: short stacking energy: -95.975 Base-Backbone interact. energy: -0.056 local terms energy: -96.960779 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -23.487 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -255.214729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.214729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.688640 (E_RNA) where: Base-Base interactions energy: -154.916 where: short stacking energy: -97.871 Base-Backbone interact. energy: -0.014 local terms energy: -100.759377 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -22.626 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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -241.078804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.078804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.137955 (E_RNA) where: Base-Base interactions energy: -143.344 where: short stacking energy: -89.874 Base-Backbone interact. energy: -0.098 local terms energy: -97.695938 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -241.807604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.807604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.661149 (E_RNA) where: Base-Base interactions energy: -152.337 where: short stacking energy: -74.328 Base-Backbone interact. energy: -1.365 local terms energy: -91.959304 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -18.337 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -233.577105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.577105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.795402 (E_RNA) where: Base-Base interactions energy: -147.679 where: short stacking energy: -76.408 Base-Backbone interact. energy: -0.490 local terms energy: -85.627228 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -17.187 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: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -221.257524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.257524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.915148 (E_RNA) where: Base-Base interactions energy: -132.790 where: short stacking energy: -75.845 Base-Backbone interact. energy: 1.169 local terms energy: -91.293347 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -228.723126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.723126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.436050 (E_RNA) where: Base-Base interactions energy: -139.847 where: short stacking energy: -87.371 Base-Backbone interact. energy: -0.091 local terms energy: -89.497292 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -221.162334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.162334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.444087 (E_RNA) where: Base-Base interactions energy: -136.106 where: short stacking energy: -72.610 Base-Backbone interact. energy: -0.930 local terms energy: -84.407919 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -216.632720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.632720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.061968 (E_RNA) where: Base-Base interactions energy: -133.889 where: short stacking energy: -81.085 Base-Backbone interact. energy: -0.809 local terms energy: -82.364079 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -16.251 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: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -313.866690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.866690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.219529 (E_RNA) where: Base-Base interactions energy: -209.290 where: short stacking energy: -107.564 Base-Backbone interact. energy: -0.011 local terms energy: -104.919131 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -23.031 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: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -327.034904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.034904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.101345 (E_RNA) where: Base-Base interactions energy: -219.795 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.912 local terms energy: -106.393585 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -27.405 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: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -254.179622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.179622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.817908 (E_RNA) where: Base-Base interactions energy: -153.414 where: short stacking energy: -98.576 Base-Backbone interact. energy: -0.194 local terms energy: -101.209018 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -23.330 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: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -256.417943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.417943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.495634 (E_RNA) where: Base-Base interactions energy: -158.944 where: short stacking energy: -102.598 Base-Backbone interact. energy: -0.093 local terms energy: -97.458791 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -24.363 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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -245.952795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.952795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.976463 (E_RNA) where: Base-Base interactions energy: -151.599 where: short stacking energy: -89.898 Base-Backbone interact. energy: -0.892 local terms energy: -93.486052 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -19.399 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: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -258.415299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.415299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.443829 (E_RNA) where: Base-Base interactions energy: -157.302 where: short stacking energy: -83.768 Base-Backbone interact. energy: -0.626 local terms energy: -100.515316 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -234.965520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.965520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.092206 (E_RNA) where: Base-Base interactions energy: -137.404 where: short stacking energy: -72.135 Base-Backbone interact. energy: -0.607 local terms energy: -97.081189 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -22.219 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: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -215.981343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.981343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.109233 (E_RNA) where: Base-Base interactions energy: -122.943 where: short stacking energy: -63.387 Base-Backbone interact. energy: -0.162 local terms energy: -93.004258 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -12.750 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: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -202.420794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.420794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.676375 (E_RNA) where: Base-Base interactions energy: -133.625 where: short stacking energy: -74.776 Base-Backbone interact. energy: -0.232 local terms energy: -68.819173 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -220.507639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.507639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.898292 (E_RNA) where: Base-Base interactions energy: -131.772 where: short stacking energy: -70.606 Base-Backbone interact. energy: -0.767 local terms energy: -88.359101 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -313.368846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.368846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.379855 (E_RNA) where: Base-Base interactions energy: -211.878 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.391 local terms energy: -101.110594 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -318.434214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.434214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.613255 (E_RNA) where: Base-Base interactions energy: -206.394 where: short stacking energy: -110.614 Base-Backbone interact. energy: -0.662 local terms energy: -111.557636 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -29.411 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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -263.676529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.676529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.886192 (E_RNA) where: Base-Base interactions energy: -162.834 where: short stacking energy: -102.105 Base-Backbone interact. energy: -0.057 local terms energy: -100.994913 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -26.386 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: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -259.509068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.509068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.509068 (E_RNA) where: Base-Base interactions energy: -157.847 where: short stacking energy: -91.432 Base-Backbone interact. energy: -0.634 local terms energy: -101.027654 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -267.848634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.848634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.867089 (E_RNA) where: Base-Base interactions energy: -171.117 where: short stacking energy: -111.903 Base-Backbone interact. energy: -0.516 local terms energy: -96.234287 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -28.112 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: 431 Temperature: 1.150000 Total energy: -237.847747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.847747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.965447 (E_RNA) where: Base-Base interactions energy: -148.198 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.717 local terms energy: -89.050482 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -230.991031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.991031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.022317 (E_RNA) where: Base-Base interactions energy: -143.982 where: short stacking energy: -73.190 Base-Backbone interact. energy: -0.065 local terms energy: -86.975049 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -21.162 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: 431 Temperature: 1.250000 Total energy: -217.765303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.765303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.856684 (E_RNA) where: Base-Base interactions energy: -139.360 where: short stacking energy: -73.945 Base-Backbone interact. energy: 2.024 local terms energy: -80.521026 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -200.193929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.193929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.363061 (E_RNA) where: Base-Base interactions energy: -128.838 where: short stacking energy: -59.772 Base-Backbone interact. energy: 1.008 local terms energy: -72.533258 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -190.755054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.755054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.124924 (E_RNA) where: Base-Base interactions energy: -116.132 where: short stacking energy: -71.323 Base-Backbone interact. energy: 0.328 local terms energy: -75.320377 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -16.461 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: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -334.936412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.936412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.968354 (E_RNA) where: Base-Base interactions energy: -225.743 where: short stacking energy: -114.358 Base-Backbone interact. energy: -2.653 local terms energy: -106.572266 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -305.266824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.266824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.316890 (E_RNA) where: Base-Base interactions energy: -200.879 where: short stacking energy: -101.125 Base-Backbone interact. energy: -1.315 local terms energy: -103.123148 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -266.243879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.243879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.361195 (E_RNA) where: Base-Base interactions energy: -164.751 where: short stacking energy: -99.498 Base-Backbone interact. energy: -0.002 local terms energy: -101.607764 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -28.408 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -252.004652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.004652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.021865 (E_RNA) where: Base-Base interactions energy: -149.810 where: short stacking energy: -86.854 Base-Backbone interact. energy: -0.062 local terms energy: -102.149851 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -234.782974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.782974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.785196 (E_RNA) where: Base-Base interactions energy: -140.992 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.204 local terms energy: -93.589469 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -243.796730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.796730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.796730 (E_RNA) where: Base-Base interactions energy: -158.209 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.188 local terms energy: -85.399963 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -20.500 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: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -209.009834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.009834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.178768 (E_RNA) where: Base-Base interactions energy: -128.860 where: short stacking energy: -67.075 Base-Backbone interact. energy: -0.136 local terms energy: -80.183422 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -214.591283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.591283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.081808 (E_RNA) where: Base-Base interactions energy: -132.812 where: short stacking energy: -83.989 Base-Backbone interact. energy: -0.008 local terms energy: -83.261343 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -205.995501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.995501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.331345 (E_RNA) where: Base-Base interactions energy: -125.587 where: short stacking energy: -64.978 Base-Backbone interact. energy: -0.678 local terms energy: -80.066977 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -17.618 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -207.331790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.331790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.414109 (E_RNA) where: Base-Base interactions energy: -127.684 where: short stacking energy: -76.812 Base-Backbone interact. energy: -0.367 local terms energy: -80.363497 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -330.459859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.459859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.505068 (E_RNA) where: Base-Base interactions energy: -218.912 where: short stacking energy: -113.718 Base-Backbone interact. energy: -3.048 local terms energy: -108.545162 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -31.158 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: 433 Temperature: 0.950000 Total energy: -303.848700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.848700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.921800 (E_RNA) where: Base-Base interactions energy: -202.977 where: short stacking energy: -101.568 Base-Backbone interact. energy: -0.185 local terms energy: -100.759790 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -248.124973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.124973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.327947 (E_RNA) where: Base-Base interactions energy: -150.039 where: short stacking energy: -87.351 Base-Backbone interact. energy: -0.086 local terms energy: -98.203083 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -19.744 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: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -251.697057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.697057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.724457 (E_RNA) where: Base-Base interactions energy: -162.066 where: short stacking energy: -80.578 Base-Backbone interact. energy: -0.217 local terms energy: -89.441806 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -240.401778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.401778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.411817 (E_RNA) where: Base-Base interactions energy: -148.805 where: short stacking energy: -73.003 Base-Backbone interact. energy: -0.030 local terms energy: -91.577359 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -17.450 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: 433 Temperature: 1.150000 Total energy: -246.659647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.659647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.870599 (E_RNA) where: Base-Base interactions energy: -155.465 where: short stacking energy: -82.382 Base-Backbone interact. energy: -0.109 local terms energy: -91.297260 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -20.693 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: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -214.014782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.014782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.176067 (E_RNA) where: Base-Base interactions energy: -145.232 where: short stacking energy: -86.726 Base-Backbone interact. energy: -0.270 local terms energy: -68.673899 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -13.276 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: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -222.729431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.729431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.214437 (E_RNA) where: Base-Base interactions energy: -135.216 where: short stacking energy: -75.528 Base-Backbone interact. energy: -0.091 local terms energy: -87.907496 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -18.532 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -229.451932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.451932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.453160 (E_RNA) where: Base-Base interactions energy: -150.147 where: short stacking energy: -86.055 Base-Backbone interact. energy: -1.350 local terms energy: -77.957018 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -212.168293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.168293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.747851 (E_RNA) where: Base-Base interactions energy: -139.021 where: short stacking energy: -82.384 Base-Backbone interact. energy: -0.619 local terms energy: -73.108095 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -326.954949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.954949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.965584 (E_RNA) where: Base-Base interactions energy: -218.236 where: short stacking energy: -114.530 Base-Backbone interact. energy: -0.643 local terms energy: -108.086676 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -310.856852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.856852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.930941 (E_RNA) where: Base-Base interactions energy: -206.069 where: short stacking energy: -98.834 Base-Backbone interact. energy: -0.045 local terms energy: -104.816713 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -25.843 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -263.664564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.664564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.742202 (E_RNA) where: Base-Base interactions energy: -168.646 where: short stacking energy: -84.832 Base-Backbone interact. energy: -0.308 local terms energy: -94.787722 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -16.839 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: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -244.917398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.917398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.917398 (E_RNA) where: Base-Base interactions energy: -158.833 where: short stacking energy: -83.807 Base-Backbone interact. energy: -0.586 local terms energy: -85.499217 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -241.426883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.426883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.538581 (E_RNA) where: Base-Base interactions energy: -148.387 where: short stacking energy: -85.699 Base-Backbone interact. energy: -0.948 local terms energy: -92.204093 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -16.529 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -231.859325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.859325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.099788 (E_RNA) where: Base-Base interactions energy: -138.295 where: short stacking energy: -76.557 Base-Backbone interact. energy: -0.352 local terms energy: -93.453164 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -16.345 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: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -228.430713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.430713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.476770 (E_RNA) where: Base-Base interactions energy: -145.422 where: short stacking energy: -83.944 Base-Backbone interact. energy: -0.318 local terms energy: -82.737246 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -20.687 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: 434 Temperature: 1.250000 Total energy: -208.984433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.984433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.164210 (E_RNA) where: Base-Base interactions energy: -128.666 where: short stacking energy: -70.540 Base-Backbone interact. energy: -0.262 local terms energy: -80.236688 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -14.166 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: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -217.522502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.522502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.550780 (E_RNA) where: Base-Base interactions energy: -137.269 where: short stacking energy: -71.522 Base-Backbone interact. energy: -0.442 local terms energy: -79.840327 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -15.796 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: 434 Temperature: 1.350000 Total energy: -210.322046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.322046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.511459 (E_RNA) where: Base-Base interactions energy: -124.734 where: short stacking energy: -67.336 Base-Backbone interact. energy: -0.596 local terms energy: -85.181387 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -9.898 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: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -319.179355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.179355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.256118 (E_RNA) where: Base-Base interactions energy: -208.729 where: short stacking energy: -107.021 Base-Backbone interact. energy: -0.590 local terms energy: -109.936867 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -303.326746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.326746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.346656 (E_RNA) where: Base-Base interactions energy: -201.034 where: short stacking energy: -95.925 Base-Backbone interact. energy: -0.439 local terms energy: -101.873345 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -267.163018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.163018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.321712 (E_RNA) where: Base-Base interactions energy: -175.125 where: short stacking energy: -99.595 Base-Backbone interact. energy: -0.104 local terms energy: -92.092142 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -21.311 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: 435 Temperature: 1.050000 Total energy: -260.417060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.417060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.519360 (E_RNA) where: Base-Base interactions energy: -165.354 where: short stacking energy: -95.537 Base-Backbone interact. energy: 0.479 local terms energy: -95.643854 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -23.257 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: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -244.806010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.806010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.806010 (E_RNA) where: Base-Base interactions energy: -155.748 where: short stacking energy: -82.063 Base-Backbone interact. energy: -0.048 local terms energy: -89.009802 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -240.313415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.313415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.616362 (E_RNA) where: Base-Base interactions energy: -152.799 where: short stacking energy: -90.451 Base-Backbone interact. energy: -0.802 local terms energy: -87.015617 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -20.144 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: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -225.073513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.073513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.410968 (E_RNA) where: Base-Base interactions energy: -139.415 where: short stacking energy: -80.173 Base-Backbone interact. energy: -0.207 local terms energy: -85.788922 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -17.915 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: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -211.916973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.916973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.969181 (E_RNA) where: Base-Base interactions energy: -136.282 where: short stacking energy: -76.540 Base-Backbone interact. energy: 1.064 local terms energy: -76.751705 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -16.160 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: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -202.668213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.668213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.885290 (E_RNA) where: Base-Base interactions energy: -116.816 where: short stacking energy: -61.682 Base-Backbone interact. energy: -0.206 local terms energy: -85.862687 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -190.502097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.502097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.757796 (E_RNA) where: Base-Base interactions energy: -127.177 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.618 local terms energy: -65.963289 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -330.722760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.722760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.722760 (E_RNA) where: Base-Base interactions energy: -226.797 where: short stacking energy: -117.615 Base-Backbone interact. energy: -1.550 local terms energy: -102.375599 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -28.317 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: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -312.484276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.484276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.520993 (E_RNA) where: Base-Base interactions energy: -206.534 where: short stacking energy: -97.654 Base-Backbone interact. energy: -0.422 local terms energy: -105.564662 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -24.870 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: 436 Temperature: 1.000000 Total energy: -273.857244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.857244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.857598 (E_RNA) where: Base-Base interactions energy: -178.966 where: short stacking energy: -99.110 Base-Backbone interact. energy: -0.198 local terms energy: -94.693358 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -242.426784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.426784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.464409 (E_RNA) where: Base-Base interactions energy: -159.280 where: short stacking energy: -89.544 Base-Backbone interact. energy: -0.191 local terms energy: -82.993903 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -18.301 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: 436 Temperature: 1.100000 Total energy: -241.077330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.077330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.142370 (E_RNA) where: Base-Base interactions energy: -149.074 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.794 local terms energy: -91.274613 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -22.275 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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -226.697981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.697981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.803598 (E_RNA) where: Base-Base interactions energy: -135.752 where: short stacking energy: -74.786 Base-Backbone interact. energy: -0.317 local terms energy: -90.735262 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -221.750022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.750022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.495750 (E_RNA) where: Base-Base interactions energy: -134.210 where: short stacking energy: -80.717 Base-Backbone interact. energy: -0.043 local terms energy: -88.242714 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -212.596491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.596491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.638806 (E_RNA) where: Base-Base interactions energy: -132.027 where: short stacking energy: -77.537 Base-Backbone interact. energy: -0.960 local terms energy: -79.651808 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -17.335 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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -216.217159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.217159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.233372 (E_RNA) where: Base-Base interactions energy: -139.061 where: short stacking energy: -78.736 Base-Backbone interact. energy: -0.022 local terms energy: -77.150397 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -3.240 tors. eta vs tors. theta energy: -13.906 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: 436 Temperature: 1.350000 Total energy: -204.561992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.561992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.009256 (E_RNA) where: Base-Base interactions energy: -127.352 where: short stacking energy: -73.702 Base-Backbone interact. energy: 0.043 local terms energy: -77.700243 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -336.309215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.309215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.357928 (E_RNA) where: Base-Base interactions energy: -217.784 where: short stacking energy: -116.755 Base-Backbone interact. energy: -2.154 local terms energy: -116.419072 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -298.887464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.887464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.982196 (E_RNA) where: Base-Base interactions energy: -190.632 where: short stacking energy: -88.440 Base-Backbone interact. energy: -0.710 local terms energy: -107.640286 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -287.382852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.382852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.718352 (E_RNA) where: Base-Base interactions energy: -177.289 where: short stacking energy: -112.999 Base-Backbone interact. energy: -0.197 local terms energy: -110.232331 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -246.937119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.937119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.040131 (E_RNA) where: Base-Base interactions energy: -152.436 where: short stacking energy: -89.094 Base-Backbone interact. energy: 1.604 local terms energy: -96.208432 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -21.107 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: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -263.925419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.925419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.015292 (E_RNA) where: Base-Base interactions energy: -158.734 where: short stacking energy: -99.237 Base-Backbone interact. energy: -0.424 local terms energy: -104.857465 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -23.906 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: 437 Temperature: 1.150000 Total energy: -256.843759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.843759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.920487 (E_RNA) where: Base-Base interactions energy: -156.599 where: short stacking energy: -92.560 Base-Backbone interact. energy: -0.040 local terms energy: -100.281490 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -219.734678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.734678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.869730 (E_RNA) where: Base-Base interactions energy: -137.899 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.329 local terms energy: -81.642393 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -14.706 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: 437 Temperature: 1.250000 Total energy: -224.703748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.703748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.918656 (E_RNA) where: Base-Base interactions energy: -139.062 where: short stacking energy: -84.499 Base-Backbone interact. energy: -0.143 local terms energy: -85.713736 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -20.889 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: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -209.446752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.446752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.560497 (E_RNA) where: Base-Base interactions energy: -128.238 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.412 local terms energy: -80.910673 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -12.691 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: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -176.942666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.942666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.659956 (E_RNA) where: Base-Base interactions energy: -105.541 where: short stacking energy: -56.605 Base-Backbone interact. energy: -0.039 local terms energy: -72.079851 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -331.575169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.575169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.575169 (E_RNA) where: Base-Base interactions energy: -224.939 where: short stacking energy: -117.554 Base-Backbone interact. energy: -0.946 local terms energy: -105.690296 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -303.980715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.980715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.016647 (E_RNA) where: Base-Base interactions energy: -202.155 where: short stacking energy: -97.454 Base-Backbone interact. energy: -0.196 local terms energy: -101.665718 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -20.258 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: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -302.165784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.165784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.260427 (E_RNA) where: Base-Base interactions energy: -198.301 where: short stacking energy: -109.127 Base-Backbone interact. energy: -0.109 local terms energy: -103.849690 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -27.787 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -241.668148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.668148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.746646 (E_RNA) where: Base-Base interactions energy: -148.598 where: short stacking energy: -83.846 Base-Backbone interact. energy: -1.304 local terms energy: -91.844504 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -19.168 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: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -245.601808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.601808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.637323 (E_RNA) where: Base-Base interactions energy: -165.409 where: short stacking energy: -94.121 Base-Backbone interact. energy: -0.428 local terms energy: -79.799816 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -239.053124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.053124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.154752 (E_RNA) where: Base-Base interactions energy: -151.075 where: short stacking energy: -87.075 Base-Backbone interact. energy: -0.048 local terms energy: -88.031436 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -17.571 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: 438 Temperature: 1.200000 Total energy: -218.621291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.621291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.033130 (E_RNA) where: Base-Base interactions energy: -131.422 where: short stacking energy: -83.934 Base-Backbone interact. energy: -0.291 local terms energy: -87.319728 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -206.999920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.999920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.284591 (E_RNA) where: Base-Base interactions energy: -128.698 where: short stacking energy: -72.221 Base-Backbone interact. energy: -0.270 local terms energy: -78.316679 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -14.594 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: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -198.988042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.988042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.231929 (E_RNA) where: Base-Base interactions energy: -118.968 where: short stacking energy: -67.225 Base-Backbone interact. energy: -0.029 local terms energy: -80.235569 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -11.810 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: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -205.495228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.495228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.216704 (E_RNA) where: Base-Base interactions energy: -121.393 where: short stacking energy: -68.254 Base-Backbone interact. energy: -0.377 local terms energy: -84.446982 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -332.753494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.753494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.753494 (E_RNA) where: Base-Base interactions energy: -221.796 where: short stacking energy: -110.757 Base-Backbone interact. energy: -3.130 local terms energy: -107.827462 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -303.313496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.313496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.393245 (E_RNA) where: Base-Base interactions energy: -194.217 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.149 local terms energy: -109.027124 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -23.039 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: 439 Temperature: 1.000000 Total energy: -293.588331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.588331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.588331 (E_RNA) where: Base-Base interactions energy: -192.705 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.816 local terms energy: -100.067703 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -243.144450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.144450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.314839 (E_RNA) where: Base-Base interactions energy: -150.460 where: short stacking energy: -77.441 Base-Backbone interact. energy: 0.398 local terms energy: -93.252353 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -250.522229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.522229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.554540 (E_RNA) where: Base-Base interactions energy: -152.452 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.187 local terms energy: -97.915140 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -250.204995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.204995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.440462 (E_RNA) where: Base-Base interactions energy: -170.756 where: short stacking energy: -93.909 Base-Backbone interact. energy: 1.035 local terms energy: -80.718544 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -215.843397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.843397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.046761 (E_RNA) where: Base-Base interactions energy: -128.576 where: short stacking energy: -72.546 Base-Backbone interact. energy: 0.149 local terms energy: -87.619832 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -213.863881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.863881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.892069 (E_RNA) where: Base-Base interactions energy: -135.351 where: short stacking energy: -72.879 Base-Backbone interact. energy: -0.330 local terms energy: -78.211347 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -17.969 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: 439 Temperature: 1.300000 Total energy: -225.507239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.507239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.561742 (E_RNA) where: Base-Base interactions energy: -142.040 where: short stacking energy: -75.071 Base-Backbone interact. energy: -0.311 local terms energy: -83.210647 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -205.830218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.830218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.013979 (E_RNA) where: Base-Base interactions energy: -129.625 where: short stacking energy: -69.360 Base-Backbone interact. energy: -0.544 local terms energy: -75.845363 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -336.146013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.146013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.510500 (E_RNA) where: Base-Base interactions energy: -229.619 where: short stacking energy: -108.733 Base-Backbone interact. energy: -1.225 local terms energy: -105.665938 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -27.613 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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -303.040250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.040250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.048157 (E_RNA) where: Base-Base interactions energy: -202.083 where: short stacking energy: -97.270 Base-Backbone interact. energy: -1.678 local terms energy: -99.287364 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -23.634 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -297.667427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.667427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.726544 (E_RNA) where: Base-Base interactions energy: -187.907 where: short stacking energy: -103.133 Base-Backbone interact. energy: -0.301 local terms energy: -109.518492 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -29.570 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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -257.674009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.674009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.759740 (E_RNA) where: Base-Base interactions energy: -161.622 where: short stacking energy: -88.196 Base-Backbone interact. energy: 0.030 local terms energy: -96.167966 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -20.011 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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -249.184914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.184914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.324422 (E_RNA) where: Base-Base interactions energy: -154.076 where: short stacking energy: -95.420 Base-Backbone interact. energy: -0.061 local terms energy: -95.187398 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -21.936 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -251.775306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.775306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.919010 (E_RNA) where: Base-Base interactions energy: -164.546 where: short stacking energy: -97.476 Base-Backbone interact. energy: 0.317 local terms energy: -87.690776 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -217.111190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.111190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.465339 (E_RNA) where: Base-Base interactions energy: -131.295 where: short stacking energy: -69.604 Base-Backbone interact. energy: -0.798 local terms energy: -85.371858 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -15.847 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -217.563987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.563987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.916298 (E_RNA) where: Base-Base interactions energy: -139.010 where: short stacking energy: -74.285 Base-Backbone interact. energy: -1.227 local terms energy: -77.679527 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -15.626 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: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -212.863446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.863446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.952898 (E_RNA) where: Base-Base interactions energy: -131.652 where: short stacking energy: -64.212 Base-Backbone interact. energy: 0.294 local terms energy: -81.594923 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -16.646 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: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -189.729541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.729541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.919266 (E_RNA) where: Base-Base interactions energy: -122.052 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.029 local terms energy: -67.838555 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -9.463 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: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -325.221254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.221254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.602468 (E_RNA) where: Base-Base interactions energy: -214.563 where: short stacking energy: -111.625 Base-Backbone interact. energy: -1.966 local terms energy: -109.074128 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -25.704 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -300.256766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.256766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.372533 (E_RNA) where: Base-Base interactions energy: -192.486 where: short stacking energy: -100.623 Base-Backbone interact. energy: -1.322 local terms energy: -106.564978 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -23.829 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: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -293.156712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.156712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.487031 (E_RNA) where: Base-Base interactions energy: -191.941 where: short stacking energy: -107.531 Base-Backbone interact. energy: -0.085 local terms energy: -101.461382 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -22.686 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: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -249.733966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.733966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.804508 (E_RNA) where: Base-Base interactions energy: -147.835 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.329 local terms energy: -101.640837 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -22.544 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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -244.000156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.000156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.043101 (E_RNA) where: Base-Base interactions energy: -143.525 where: short stacking energy: -77.828 Base-Backbone interact. energy: -0.830 local terms energy: -99.688631 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -11.773 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: 441 Temperature: 1.150000 Total energy: -240.017924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.017924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.120041 (E_RNA) where: Base-Base interactions energy: -146.144 where: short stacking energy: -85.450 Base-Backbone interact. energy: -0.109 local terms energy: -93.866842 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -21.884 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: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -222.429246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.429246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.433824 (E_RNA) where: Base-Base interactions energy: -140.367 where: short stacking energy: -59.333 Base-Backbone interact. energy: -0.272 local terms energy: -81.794530 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -220.717130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.717130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.791101 (E_RNA) where: Base-Base interactions energy: -133.622 where: short stacking energy: -73.608 Base-Backbone interact. energy: 1.074 local terms energy: -88.243375 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -14.677 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: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -201.778967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.778967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.051716 (E_RNA) where: Base-Base interactions energy: -120.678 where: short stacking energy: -64.980 Base-Backbone interact. energy: -1.497 local terms energy: -80.877535 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -201.005612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.005612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.188465 (E_RNA) where: Base-Base interactions energy: -127.821 where: short stacking energy: -77.195 Base-Backbone interact. energy: 1.729 local terms energy: -75.095935 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -328.036962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.036962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.174533 (E_RNA) where: Base-Base interactions energy: -225.804 where: short stacking energy: -118.770 Base-Backbone interact. energy: -3.045 local terms energy: -99.325655 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -26.219 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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -305.599586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.599586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.599586 (E_RNA) where: Base-Base interactions energy: -201.964 where: short stacking energy: -98.815 Base-Backbone interact. energy: -1.576 local terms energy: -102.059785 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -22.409 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: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -294.331104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.331104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.358821 (E_RNA) where: Base-Base interactions energy: -194.227 where: short stacking energy: -96.845 Base-Backbone interact. energy: -0.220 local terms energy: -99.911231 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -253.506481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.506481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.751175 (E_RNA) where: Base-Base interactions energy: -151.669 where: short stacking energy: -83.578 Base-Backbone interact. energy: -1.312 local terms energy: -100.770572 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -22.592 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: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -248.615790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.615790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.615790 (E_RNA) where: Base-Base interactions energy: -155.304 where: short stacking energy: -89.327 Base-Backbone interact. energy: -0.093 local terms energy: -93.218654 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -241.907722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.907722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.325152 (E_RNA) where: Base-Base interactions energy: -152.333 where: short stacking energy: -82.611 Base-Backbone interact. energy: -0.034 local terms energy: -89.957843 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -18.321 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -226.427782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.427782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.569341 (E_RNA) where: Base-Base interactions energy: -145.499 where: short stacking energy: -82.961 Base-Backbone interact. energy: -1.066 local terms energy: -80.004187 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -15.524 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: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -220.670894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.670894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.670894 (E_RNA) where: Base-Base interactions energy: -137.722 where: short stacking energy: -74.207 Base-Backbone interact. energy: -0.143 local terms energy: -82.805722 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -224.143633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.143633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.443717 (E_RNA) where: Base-Base interactions energy: -145.975 where: short stacking energy: -81.053 Base-Backbone interact. energy: -0.312 local terms energy: -78.157021 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -204.817710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.817710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.907342 (E_RNA) where: Base-Base interactions energy: -123.877 where: short stacking energy: -62.836 Base-Backbone interact. energy: -0.264 local terms energy: -80.766138 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -329.416176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.416176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.780894 (E_RNA) where: Base-Base interactions energy: -217.439 where: short stacking energy: -115.013 Base-Backbone interact. energy: -1.397 local terms energy: -110.945204 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -30.460 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: 443 Temperature: 0.950000 Total energy: -307.916114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.916114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.970119 (E_RNA) where: Base-Base interactions energy: -196.900 where: short stacking energy: -101.549 Base-Backbone interact. energy: -0.100 local terms energy: -110.970276 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -25.634 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -292.798984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.798984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.839672 (E_RNA) where: Base-Base interactions energy: -186.363 where: short stacking energy: -87.329 Base-Backbone interact. energy: -0.308 local terms energy: -106.168523 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -251.269149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.269149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.751156 (E_RNA) where: Base-Base interactions energy: -159.785 where: short stacking energy: -96.064 Base-Backbone interact. energy: -0.154 local terms energy: -91.812420 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -19.634 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: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -252.726662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.726662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.055032 (E_RNA) where: Base-Base interactions energy: -161.322 where: short stacking energy: -92.752 Base-Backbone interact. energy: -1.411 local terms energy: -90.321630 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -22.424 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: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -234.213028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.213028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.215547 (E_RNA) where: Base-Base interactions energy: -141.541 where: short stacking energy: -78.918 Base-Backbone interact. energy: -0.015 local terms energy: -92.658903 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -240.380245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.380245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.380245 (E_RNA) where: Base-Base interactions energy: -153.618 where: short stacking energy: -80.577 Base-Backbone interact. energy: 0.522 local terms energy: -87.284118 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -224.233057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.233057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.618199 (E_RNA) where: Base-Base interactions energy: -139.811 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.447 local terms energy: -84.360217 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -21.780 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -203.587534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.587534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.784443 (E_RNA) where: Base-Base interactions energy: -121.123 where: short stacking energy: -65.376 Base-Backbone interact. energy: 0.162 local terms energy: -82.822800 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -11.337 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -161.344859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.344859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.467971 (E_RNA) where: Base-Base interactions energy: -94.307 where: short stacking energy: -53.213 Base-Backbone interact. energy: -0.284 local terms energy: -69.877082 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -331.371304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.371304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.664661 (E_RNA) where: Base-Base interactions energy: -227.955 where: short stacking energy: -118.660 Base-Backbone interact. energy: -0.439 local terms energy: -103.271262 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -30.226 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -306.339799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.339799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.339799 (E_RNA) where: Base-Base interactions energy: -201.117 where: short stacking energy: -109.485 Base-Backbone interact. energy: -0.364 local terms energy: -104.858110 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -28.411 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -260.543461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.543461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.577571 (E_RNA) where: Base-Base interactions energy: -162.825 where: short stacking energy: -97.382 Base-Backbone interact. energy: -0.429 local terms energy: -97.323124 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -279.597696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.597696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.003751 (E_RNA) where: Base-Base interactions energy: -189.644 where: short stacking energy: -92.425 Base-Backbone interact. energy: -0.091 local terms energy: -90.268649 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -19.095 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: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -260.245205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.245205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.322057 (E_RNA) where: Base-Base interactions energy: -159.038 where: short stacking energy: -96.983 Base-Backbone interact. energy: -0.021 local terms energy: -101.262981 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -235.948405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.948405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.955007 (E_RNA) where: Base-Base interactions energy: -144.156 where: short stacking energy: -69.986 Base-Backbone interact. energy: 0.208 local terms energy: -92.006843 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -222.123894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.123894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.123894 (E_RNA) where: Base-Base interactions energy: -145.386 where: short stacking energy: -76.707 Base-Backbone interact. energy: -0.857 local terms energy: -75.880775 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -219.243835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.243835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.309484 (E_RNA) where: Base-Base interactions energy: -134.965 where: short stacking energy: -71.927 Base-Backbone interact. energy: -0.118 local terms energy: -84.226479 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -203.496413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.496413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.661244 (E_RNA) where: Base-Base interactions energy: -123.784 where: short stacking energy: -63.509 Base-Backbone interact. energy: 0.784 local terms energy: -80.660572 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -11.815 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -192.512045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.512045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.674777 (E_RNA) where: Base-Base interactions energy: -116.153 where: short stacking energy: -61.283 Base-Backbone interact. energy: 1.854 local terms energy: -78.375745 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -11.583 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: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -332.428752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.428752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.436853 (E_RNA) where: Base-Base interactions energy: -228.410 where: short stacking energy: -114.104 Base-Backbone interact. energy: -1.404 local terms energy: -102.622619 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -304.355757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.355757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.412619 (E_RNA) where: Base-Base interactions energy: -198.729 where: short stacking energy: -108.260 Base-Backbone interact. energy: -0.896 local terms energy: -104.787782 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -27.254 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: 445 Temperature: 1.000000 Total energy: -253.692301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.692301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.864031 (E_RNA) where: Base-Base interactions energy: -158.749 where: short stacking energy: -80.583 Base-Backbone interact. energy: -0.604 local terms energy: -94.511038 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -19.517 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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -297.981053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.981053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.034558 (E_RNA) where: Base-Base interactions energy: -200.790 where: short stacking energy: -97.241 Base-Backbone interact. energy: 1.311 local terms energy: -98.554912 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -21.683 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -250.832948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.832948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.872312 (E_RNA) where: Base-Base interactions energy: -158.404 where: short stacking energy: -85.448 Base-Backbone interact. energy: -0.205 local terms energy: -92.264039 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -247.068189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.068189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.233899 (E_RNA) where: Base-Base interactions energy: -154.657 where: short stacking energy: -89.324 Base-Backbone interact. energy: -0.008 local terms energy: -92.568483 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -247.505971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.505971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.549474 (E_RNA) where: Base-Base interactions energy: -153.235 where: short stacking energy: -90.155 Base-Backbone interact. energy: -0.270 local terms energy: -94.044483 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -208.988437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.988437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.151992 (E_RNA) where: Base-Base interactions energy: -123.633 where: short stacking energy: -70.153 Base-Backbone interact. energy: 0.950 local terms energy: -86.468394 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -225.338601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.338601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.610962 (E_RNA) where: Base-Base interactions energy: -133.608 where: short stacking energy: -77.625 Base-Backbone interact. energy: -1.430 local terms energy: -90.572499 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -15.513 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: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -208.121478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.121478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.202820 (E_RNA) where: Base-Base interactions energy: -133.498 where: short stacking energy: -74.771 Base-Backbone interact. energy: -0.007 local terms energy: -74.698093 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -9.779 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: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -307.422084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.422084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.578630 (E_RNA) where: Base-Base interactions energy: -195.116 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.015 local terms energy: -112.448286 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -29.347 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: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -321.421250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.421250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.459356 (E_RNA) where: Base-Base interactions energy: -217.455 where: short stacking energy: -110.265 Base-Backbone interact. energy: -1.795 local terms energy: -102.208765 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -26.501 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: 446 Temperature: 1.000000 Total energy: -300.812342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.812342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.847056 (E_RNA) where: Base-Base interactions energy: -205.541 where: short stacking energy: -91.398 Base-Backbone interact. energy: -0.164 local terms energy: -95.141558 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -20.057 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: 446 Temperature: 1.050000 Total energy: -264.322880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.322880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.500540 (E_RNA) where: Base-Base interactions energy: -165.903 where: short stacking energy: -104.086 Base-Backbone interact. energy: -1.309 local terms energy: -97.288449 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -27.476 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: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -249.910995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.910995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.054600 (E_RNA) where: Base-Base interactions energy: -156.457 where: short stacking energy: -76.451 Base-Backbone interact. energy: -0.266 local terms energy: -93.331326 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -229.823751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.823751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.986098 (E_RNA) where: Base-Base interactions energy: -134.403 where: short stacking energy: -71.506 Base-Backbone interact. energy: -1.191 local terms energy: -94.392018 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -230.143468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.143468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.159975 (E_RNA) where: Base-Base interactions energy: -144.734 where: short stacking energy: -73.078 Base-Backbone interact. energy: -1.154 local terms energy: -84.271534 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -18.844 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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -223.622730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.622730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.835430 (E_RNA) where: Base-Base interactions energy: -140.922 where: short stacking energy: -84.847 Base-Backbone interact. energy: -0.059 local terms energy: -82.854666 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -11.491 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -19.834 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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -215.501648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.501648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.518491 (E_RNA) where: Base-Base interactions energy: -126.198 where: short stacking energy: -67.327 Base-Backbone interact. energy: -0.487 local terms energy: -88.833911 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -16.967 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: 446 Temperature: 1.350000 Total energy: -179.131236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.131236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.167862 (E_RNA) where: Base-Base interactions energy: -114.639 where: short stacking energy: -60.092 Base-Backbone interact. energy: -1.471 local terms energy: -63.057900 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -7.596 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: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -315.172950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.172950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.172950 (E_RNA) where: Base-Base interactions energy: -205.154 where: short stacking energy: -108.611 Base-Backbone interact. energy: -0.360 local terms energy: -109.658750 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -319.312573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.312573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.784959 (E_RNA) where: Base-Base interactions energy: -212.713 where: short stacking energy: -114.440 Base-Backbone interact. energy: -0.378 local terms energy: -106.694011 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -29.350 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: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -290.653665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.653665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.715769 (E_RNA) where: Base-Base interactions energy: -191.626 where: short stacking energy: -91.248 Base-Backbone interact. energy: -0.278 local terms energy: -98.811936 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -21.099 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: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -256.458962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.458962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.620845 (E_RNA) where: Base-Base interactions energy: -154.090 where: short stacking energy: -94.114 Base-Backbone interact. energy: -0.367 local terms energy: -102.163286 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -242.671718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.671718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.728403 (E_RNA) where: Base-Base interactions energy: -146.880 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.113 local terms energy: -95.735697 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -240.045472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.045472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.119339 (E_RNA) where: Base-Base interactions energy: -158.553 where: short stacking energy: -88.342 Base-Backbone interact. energy: -1.422 local terms energy: -80.143892 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -15.320 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: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -241.501420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.501420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.635092 (E_RNA) where: Base-Base interactions energy: -149.651 where: short stacking energy: -85.401 Base-Backbone interact. energy: -0.237 local terms energy: -91.747079 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -20.881 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: 447 Temperature: 1.250000 Total energy: -216.241300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.241300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.104684 (E_RNA) where: Base-Base interactions energy: -129.554 where: short stacking energy: -75.249 Base-Backbone interact. energy: -0.284 local terms energy: -87.266160 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -227.775695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.775695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.853556 (E_RNA) where: Base-Base interactions energy: -139.704 where: short stacking energy: -87.225 Base-Backbone interact. energy: -0.405 local terms energy: -87.745158 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -21.216 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: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -176.521399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.521399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.673787 (E_RNA) where: Base-Base interactions energy: -111.368 where: short stacking energy: -59.870 Base-Backbone interact. energy: -0.415 local terms energy: -67.890946 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -9.012 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -321.772865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.772865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.899373 (E_RNA) where: Base-Base interactions energy: -219.659 where: short stacking energy: -114.718 Base-Backbone interact. energy: 1.098 local terms energy: -103.338507 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -29.969 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: 448 Temperature: 0.950000 Total energy: -304.667813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.667813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.845043 (E_RNA) where: Base-Base interactions energy: -199.285 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.194 local terms energy: -105.365732 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -30.749 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: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -289.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.369804 (E_RNA) where: Base-Base interactions energy: -192.935 where: short stacking energy: -95.996 Base-Backbone interact. energy: -0.881 local terms energy: -95.554367 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -256.558942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.558942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.629076 (E_RNA) where: Base-Base interactions energy: -148.703 where: short stacking energy: -86.932 Base-Backbone interact. energy: -0.100 local terms energy: -107.825862 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -235.530312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.530312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.555919 (E_RNA) where: Base-Base interactions energy: -145.483 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.927 local terms energy: -89.145982 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -224.480370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.480370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.496072 (E_RNA) where: Base-Base interactions energy: -147.685 where: short stacking energy: -74.269 Base-Backbone interact. energy: -1.574 local terms energy: -75.236384 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -231.332813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.332813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.163937 (E_RNA) where: Base-Base interactions energy: -141.783 where: short stacking energy: -85.110 Base-Backbone interact. energy: -0.343 local terms energy: -90.038230 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -205.273018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.273018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.769167 (E_RNA) where: Base-Base interactions energy: -124.459 where: short stacking energy: -68.823 Base-Backbone interact. energy: 0.923 local terms energy: -82.232594 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -18.747 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: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -220.577827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.577827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.080960 (E_RNA) where: Base-Base interactions energy: -144.097 where: short stacking energy: -78.334 Base-Backbone interact. energy: -0.709 local terms energy: -76.275545 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -20.575 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -171.510869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.510869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.887431 (E_RNA) where: Base-Base interactions energy: -97.485 where: short stacking energy: -59.562 Base-Backbone interact. energy: 0.467 local terms energy: -76.869572 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -317.344718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.344718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.477088 (E_RNA) where: Base-Base interactions energy: -201.649 where: short stacking energy: -110.350 Base-Backbone interact. energy: -1.625 local terms energy: -114.203054 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -31.469 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -302.510312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.510312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.652428 (E_RNA) where: Base-Base interactions energy: -194.499 where: short stacking energy: -89.247 Base-Backbone interact. energy: -0.699 local terms energy: -107.454949 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -27.013 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: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -300.770271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.770271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.097631 (E_RNA) where: Base-Base interactions energy: -197.925 where: short stacking energy: -102.716 Base-Backbone interact. energy: -0.113 local terms energy: -103.060120 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -259.442613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.442613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.600871 (E_RNA) where: Base-Base interactions energy: -160.366 where: short stacking energy: -98.535 Base-Backbone interact. energy: -0.052 local terms energy: -99.183322 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -232.823235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.823235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.889940 (E_RNA) where: Base-Base interactions energy: -148.731 where: short stacking energy: -88.627 Base-Backbone interact. energy: -0.309 local terms energy: -83.849880 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -225.887072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.887072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.454626 (E_RNA) where: Base-Base interactions energy: -138.925 where: short stacking energy: -73.029 Base-Backbone interact. energy: -0.931 local terms energy: -86.599091 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -11.485 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: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -224.371831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.371831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.650362 (E_RNA) where: Base-Base interactions energy: -140.584 where: short stacking energy: -78.782 Base-Backbone interact. energy: 0.258 local terms energy: -84.325095 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -13.254 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: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -214.940930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.940930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.847494 (E_RNA) where: Base-Base interactions energy: -135.692 where: short stacking energy: -74.907 Base-Backbone interact. energy: -0.557 local terms energy: -79.598674 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -202.169048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.169048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.409788 (E_RNA) where: Base-Base interactions energy: -125.339 where: short stacking energy: -67.170 Base-Backbone interact. energy: 0.618 local terms energy: -77.688936 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -211.007427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.007427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.146066 (E_RNA) where: Base-Base interactions energy: -125.785 where: short stacking energy: -68.230 Base-Backbone interact. energy: -0.116 local terms energy: -85.245261 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -18.535 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: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -331.947379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.947379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.054377 (E_RNA) where: Base-Base interactions energy: -224.241 where: short stacking energy: -115.885 Base-Backbone interact. energy: -1.862 local terms energy: -105.951964 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -25.249 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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -302.750096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.750096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.750096 (E_RNA) where: Base-Base interactions energy: -210.446 where: short stacking energy: -99.427 Base-Backbone interact. energy: -1.655 local terms energy: -90.649026 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -23.835 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: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -289.832242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.832242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.832242 (E_RNA) where: Base-Base interactions energy: -187.181 where: short stacking energy: -89.414 Base-Backbone interact. energy: -0.594 local terms energy: -102.057771 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -260.365569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.365569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.724402 (E_RNA) where: Base-Base interactions energy: -161.236 where: short stacking energy: -89.487 Base-Backbone interact. energy: -0.697 local terms energy: -98.791211 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -239.617950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.617950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.989512 (E_RNA) where: Base-Base interactions energy: -144.487 where: short stacking energy: -81.767 Base-Backbone interact. energy: 0.019 local terms energy: -95.521173 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -16.510 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -249.360217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.360217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.427733 (E_RNA) where: Base-Base interactions energy: -152.174 where: short stacking energy: -83.019 Base-Backbone interact. energy: 0.268 local terms energy: -97.521685 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -17.911 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: 450 Temperature: 1.200000 Total energy: -228.260588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.260588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.342886 (E_RNA) where: Base-Base interactions energy: -140.826 where: short stacking energy: -78.831 Base-Backbone interact. energy: -1.280 local terms energy: -86.236967 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -22.314 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: 450 Temperature: 1.250000 Total energy: -202.338765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.338765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175892 (E_RNA) where: Base-Base interactions energy: -125.892 where: short stacking energy: -67.180 Base-Backbone interact. energy: 1.423 local terms energy: -78.706250 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 0.837 (S_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: 450 Temperature: 1.300000 Total energy: -213.249793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.249793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.269296 (E_RNA) where: Base-Base interactions energy: -130.813 where: short stacking energy: -70.046 Base-Backbone interact. energy: -1.193 local terms energy: -81.263116 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -223.126620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.126620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.257823 (E_RNA) where: Base-Base interactions energy: -139.345 where: short stacking energy: -74.548 Base-Backbone interact. energy: -0.784 local terms energy: -83.128038 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -17.913 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: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -319.253263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.253263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.263821 (E_RNA) where: Base-Base interactions energy: -224.864 where: short stacking energy: -112.076 Base-Backbone interact. energy: -1.814 local terms energy: -92.585584 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -304.483974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.483974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.572781 (E_RNA) where: Base-Base interactions energy: -201.023 where: short stacking energy: -102.521 Base-Backbone interact. energy: -0.871 local terms energy: -102.679225 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -293.681939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.681939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.681939 (E_RNA) where: Base-Base interactions energy: -181.239 where: short stacking energy: -95.075 Base-Backbone interact. energy: -0.528 local terms energy: -111.914978 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -266.528693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.528693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.607028 (E_RNA) where: Base-Base interactions energy: -170.372 where: short stacking energy: -103.943 Base-Backbone interact. energy: -0.041 local terms energy: -96.193216 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -253.258582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.258582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.589080 (E_RNA) where: Base-Base interactions energy: -160.289 where: short stacking energy: -93.372 Base-Backbone interact. energy: 0.447 local terms energy: -93.747417 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -249.510556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.510556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.523769 (E_RNA) where: Base-Base interactions energy: -161.813 where: short stacking energy: -84.334 Base-Backbone interact. energy: 0.887 local terms energy: -88.598164 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -21.456 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: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -233.885802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.885802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.750551 (E_RNA) where: Base-Base interactions energy: -151.934 where: short stacking energy: -85.154 Base-Backbone interact. energy: -0.707 local terms energy: -82.109611 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -225.289437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.289437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.389156 (E_RNA) where: Base-Base interactions energy: -143.529 where: short stacking energy: -73.187 Base-Backbone interact. energy: -0.087 local terms energy: -81.772769 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -192.445545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.445545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.053575 (E_RNA) where: Base-Base interactions energy: -114.583 where: short stacking energy: -62.272 Base-Backbone interact. energy: -0.700 local terms energy: -81.769947 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -200.042167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.042167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.110971 (E_RNA) where: Base-Base interactions energy: -126.102 where: short stacking energy: -65.157 Base-Backbone interact. energy: -0.264 local terms energy: -73.744785 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -326.059595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.059595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.115842 (E_RNA) where: Base-Base interactions energy: -216.514 where: short stacking energy: -110.762 Base-Backbone interact. energy: -2.254 local terms energy: -107.348415 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -28.896 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -302.221012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.221012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.343580 (E_RNA) where: Base-Base interactions energy: -200.553 where: short stacking energy: -100.615 Base-Backbone interact. energy: 0.788 local terms energy: -102.578559 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -290.444858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.444858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.519995 (E_RNA) where: Base-Base interactions energy: -177.882 where: short stacking energy: -109.193 Base-Backbone interact. energy: -0.006 local terms energy: -112.632488 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -29.467 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: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -287.543078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.543078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.543450 (E_RNA) where: Base-Base interactions energy: -195.840 where: short stacking energy: -100.820 Base-Backbone interact. energy: -0.410 local terms energy: -91.293738 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -252.989978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.989978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.143746 (E_RNA) where: Base-Base interactions energy: -168.828 where: short stacking energy: -89.215 Base-Backbone interact. energy: -0.095 local terms energy: -84.221273 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -237.152662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.152662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.411131 (E_RNA) where: Base-Base interactions energy: -153.564 where: short stacking energy: -77.669 Base-Backbone interact. energy: -0.259 local terms energy: -83.588026 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -14.176 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: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -223.057372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.057372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.131847 (E_RNA) where: Base-Base interactions energy: -141.106 where: short stacking energy: -77.601 Base-Backbone interact. energy: -0.113 local terms energy: -81.913123 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -18.250 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: 452 Temperature: 1.250000 Total energy: -203.424368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.424368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.875275 (E_RNA) where: Base-Base interactions energy: -121.952 where: short stacking energy: -68.480 Base-Backbone interact. energy: -0.466 local terms energy: -81.458036 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -15.304 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: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -203.427567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.427567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.059248 (E_RNA) where: Base-Base interactions energy: -120.759 where: short stacking energy: -61.138 Base-Backbone interact. energy: -0.275 local terms energy: -83.024978 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -11.009 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: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -203.230516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.230516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.261957 (E_RNA) where: Base-Base interactions energy: -131.895 where: short stacking energy: -72.650 Base-Backbone interact. energy: -0.043 local terms energy: -74.324827 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -323.971726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.971726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.979677 (E_RNA) where: Base-Base interactions energy: -213.115 where: short stacking energy: -112.259 Base-Backbone interact. energy: -0.559 local terms energy: -110.305401 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -28.338 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -289.220340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.220340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.258592 (E_RNA) where: Base-Base interactions energy: -179.399 where: short stacking energy: -111.879 Base-Backbone interact. energy: -0.683 local terms energy: -109.176960 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -29.627 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: 453 Temperature: 1.000000 Total energy: -297.017901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.017901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.204116 (E_RNA) where: Base-Base interactions energy: -200.118 where: short stacking energy: -95.204 Base-Backbone interact. energy: -0.020 local terms energy: -97.065486 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -19.292 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: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -281.746068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.746068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.782925 (E_RNA) where: Base-Base interactions energy: -185.655 where: short stacking energy: -99.661 Base-Backbone interact. energy: -0.150 local terms energy: -95.977954 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -24.141 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: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -249.569660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.569660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.723107 (E_RNA) where: Base-Base interactions energy: -162.005 where: short stacking energy: -93.866 Base-Backbone interact. energy: -0.032 local terms energy: -87.686066 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -19.794 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -241.955192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.955192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.072060 (E_RNA) where: Base-Base interactions energy: -155.385 where: short stacking energy: -90.698 Base-Backbone interact. energy: -0.407 local terms energy: -86.279515 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -18.804 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: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -218.490314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.490314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.605368 (E_RNA) where: Base-Base interactions energy: -136.177 where: short stacking energy: -70.018 Base-Backbone interact. energy: -0.097 local terms energy: -82.331499 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -21.528 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: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -221.888049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.888049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.094286 (E_RNA) where: Base-Base interactions energy: -138.892 where: short stacking energy: -79.842 Base-Backbone interact. energy: -0.571 local terms energy: -82.630741 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -212.123070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.123070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.385141 (E_RNA) where: Base-Base interactions energy: -129.341 where: short stacking energy: -65.962 Base-Backbone interact. energy: -0.085 local terms energy: -82.959491 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -188.766563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.766563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.750011 (E_RNA) where: Base-Base interactions energy: -109.904 where: short stacking energy: -64.186 Base-Backbone interact. energy: -0.460 local terms energy: -79.386145 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -336.549505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.549505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.582208 (E_RNA) where: Base-Base interactions energy: -228.517 where: short stacking energy: -118.687 Base-Backbone interact. energy: -0.277 local terms energy: -107.787907 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -288.358363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.358363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.418029 (E_RNA) where: Base-Base interactions energy: -175.493 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.070 local terms energy: -112.855170 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -288.267198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.267198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.293470 (E_RNA) where: Base-Base interactions energy: -185.449 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.958 local terms energy: -101.886371 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -277.635960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.635960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.837189 (E_RNA) where: Base-Base interactions energy: -183.628 where: short stacking energy: -91.043 Base-Backbone interact. energy: -0.168 local terms energy: -94.041657 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -240.103617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.103617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.616969 (E_RNA) where: Base-Base interactions energy: -152.106 where: short stacking energy: -83.832 Base-Backbone interact. energy: -0.039 local terms energy: -88.472372 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -15.782 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: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -243.620148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.620148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.764457 (E_RNA) where: Base-Base interactions energy: -157.636 where: short stacking energy: -79.940 Base-Backbone interact. energy: -0.101 local terms energy: -86.028343 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -226.291003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.291003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.318590 (E_RNA) where: Base-Base interactions energy: -148.138 where: short stacking energy: -81.420 Base-Backbone interact. energy: -0.400 local terms energy: -77.780342 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -234.139221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.139221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.332799 (E_RNA) where: Base-Base interactions energy: -150.940 where: short stacking energy: -85.787 Base-Backbone interact. energy: -0.676 local terms energy: -82.717257 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -19.703 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: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -217.858557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.858557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.493485 (E_RNA) where: Base-Base interactions energy: -139.535 where: short stacking energy: -79.440 Base-Backbone interact. energy: -0.199 local terms energy: -78.759462 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.635 (S_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: 454 Temperature: 1.350000 Total energy: -189.513729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.513729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.716513 (E_RNA) where: Base-Base interactions energy: -118.363 where: short stacking energy: -60.855 Base-Backbone interact. energy: 0.259 local terms energy: -71.612946 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -331.442800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.442800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.499196 (E_RNA) where: Base-Base interactions energy: -217.257 where: short stacking energy: -116.270 Base-Backbone interact. energy: -1.424 local terms energy: -112.818124 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -28.846 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: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -298.724876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.724876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.828612 (E_RNA) where: Base-Base interactions energy: -189.030 where: short stacking energy: -100.557 Base-Backbone interact. energy: -0.123 local terms energy: -109.675795 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -277.749547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.749547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.775655 (E_RNA) where: Base-Base interactions energy: -172.221 where: short stacking energy: -104.674 Base-Backbone interact. energy: -0.421 local terms energy: -105.133488 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -272.388977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.388977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.586258 (E_RNA) where: Base-Base interactions energy: -177.524 where: short stacking energy: -91.031 Base-Backbone interact. energy: -0.689 local terms energy: -94.373393 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -16.738 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: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -235.944896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.944896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.596254 (E_RNA) where: Base-Base interactions energy: -147.725 where: short stacking energy: -72.479 Base-Backbone interact. energy: -0.998 local terms energy: -87.873217 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -243.474283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.474283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.570458 (E_RNA) where: Base-Base interactions energy: -153.670 where: short stacking energy: -77.875 Base-Backbone interact. energy: -0.271 local terms energy: -89.629744 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -18.148 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -230.538092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.538092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.650010 (E_RNA) where: Base-Base interactions energy: -139.876 where: short stacking energy: -71.581 Base-Backbone interact. energy: -1.072 local terms energy: -89.702077 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -18.223 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: 455 Temperature: 1.250000 Total energy: -221.914208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.914208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.914208 (E_RNA) where: Base-Base interactions energy: -134.782 where: short stacking energy: -67.305 Base-Backbone interact. energy: -0.006 local terms energy: -87.126164 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -200.793403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.793403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.035886 (E_RNA) where: Base-Base interactions energy: -119.478 where: short stacking energy: -65.552 Base-Backbone interact. energy: -0.975 local terms energy: -80.582558 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -10.333 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: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -175.947480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.947480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.206964 (E_RNA) where: Base-Base interactions energy: -119.496 where: short stacking energy: -54.660 Base-Backbone interact. energy: -0.273 local terms energy: -56.437519 where: bonds (distance) C4'-P energy: -6.854 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -330.463979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.463979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.488851 (E_RNA) where: Base-Base interactions energy: -216.691 where: short stacking energy: -117.995 Base-Backbone interact. energy: -0.739 local terms energy: -113.059316 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -296.674741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.674741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.680972 (E_RNA) where: Base-Base interactions energy: -195.781 where: short stacking energy: -106.580 Base-Backbone interact. energy: 0.045 local terms energy: -100.944259 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -282.413824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.413824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.609496 (E_RNA) where: Base-Base interactions energy: -192.408 where: short stacking energy: -96.393 Base-Backbone interact. energy: -1.222 local terms energy: -88.979849 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -21.445 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: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -262.678856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.678856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.678856 (E_RNA) where: Base-Base interactions energy: -165.969 where: short stacking energy: -100.179 Base-Backbone interact. energy: -0.034 local terms energy: -96.676414 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -257.631378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.631378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.644221 (E_RNA) where: Base-Base interactions energy: -159.122 where: short stacking energy: -93.680 Base-Backbone interact. energy: -1.022 local terms energy: -97.499403 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -26.561 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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -233.928620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.928620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.000889 (E_RNA) where: Base-Base interactions energy: -147.633 where: short stacking energy: -77.742 Base-Backbone interact. energy: -0.591 local terms energy: -85.777673 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -236.786821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.786821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.816725 (E_RNA) where: Base-Base interactions energy: -143.834 where: short stacking energy: -69.120 Base-Backbone interact. energy: -0.278 local terms energy: -92.705184 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -12.993 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: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -225.725842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.725842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.958548 (E_RNA) where: Base-Base interactions energy: -139.339 where: short stacking energy: -81.880 Base-Backbone interact. energy: -0.903 local terms energy: -85.716304 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -17.634 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -208.471894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.471894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.540310 (E_RNA) where: Base-Base interactions energy: -131.583 where: short stacking energy: -68.771 Base-Backbone interact. energy: -0.410 local terms energy: -76.547506 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -11.115 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: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -195.109633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.109633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.683037 (E_RNA) where: Base-Base interactions energy: -124.359 where: short stacking energy: -81.770 Base-Backbone interact. energy: -0.123 local terms energy: -72.201231 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -9.947 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -334.704790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.704790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.762485 (E_RNA) where: Base-Base interactions energy: -222.283 where: short stacking energy: -115.485 Base-Backbone interact. energy: -0.741 local terms energy: -111.738336 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -297.341087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.341087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.458829 (E_RNA) where: Base-Base interactions energy: -199.033 where: short stacking energy: -101.192 Base-Backbone interact. energy: -0.437 local terms energy: -97.988936 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -23.427 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: 457 Temperature: 1.000000 Total energy: -294.707830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.707830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.831359 (E_RNA) where: Base-Base interactions energy: -200.372 where: short stacking energy: -97.717 Base-Backbone interact. energy: -0.854 local terms energy: -93.605602 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -271.404126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.404126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.412770 (E_RNA) where: Base-Base interactions energy: -172.187 where: short stacking energy: -104.237 Base-Backbone interact. energy: -0.049 local terms energy: -99.176960 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -258.982949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.982949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.018768 (E_RNA) where: Base-Base interactions energy: -163.069 where: short stacking energy: -101.510 Base-Backbone interact. energy: -0.241 local terms energy: -95.708067 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -22.682 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: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -232.104164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.104164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.241129 (E_RNA) where: Base-Base interactions energy: -140.718 where: short stacking energy: -81.381 Base-Backbone interact. energy: -0.008 local terms energy: -91.514995 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -19.320 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: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -226.401953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.401953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.467332 (E_RNA) where: Base-Base interactions energy: -140.491 where: short stacking energy: -79.426 Base-Backbone interact. energy: -0.280 local terms energy: -85.695842 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -15.483 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: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -225.983405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.983405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.983405 (E_RNA) where: Base-Base interactions energy: -146.365 where: short stacking energy: -80.092 Base-Backbone interact. energy: -0.194 local terms energy: -79.424441 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -217.565337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.565337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.656027 (E_RNA) where: Base-Base interactions energy: -131.422 where: short stacking energy: -70.565 Base-Backbone interact. energy: -0.093 local terms energy: -86.140758 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -195.354188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.354188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.457508 (E_RNA) where: Base-Base interactions energy: -124.636 where: short stacking energy: -65.721 Base-Backbone interact. energy: -0.052 local terms energy: -70.769282 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -9.933 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -327.837704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.837704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.089786 (E_RNA) where: Base-Base interactions energy: -218.671 where: short stacking energy: -110.834 Base-Backbone interact. energy: -2.294 local terms energy: -107.125292 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -29.839 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: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -301.125271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.125271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.249626 (E_RNA) where: Base-Base interactions energy: -202.453 where: short stacking energy: -107.289 Base-Backbone interact. energy: -1.238 local terms energy: -97.559042 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -24.479 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: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -300.099988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.099988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.110430 (E_RNA) where: Base-Base interactions energy: -197.566 where: short stacking energy: -100.092 Base-Backbone interact. energy: -0.267 local terms energy: -102.278282 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -274.299503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.299503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.505934 (E_RNA) where: Base-Base interactions energy: -176.175 where: short stacking energy: -110.345 Base-Backbone interact. energy: -0.019 local terms energy: -98.312010 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -233.121900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.121900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.375425 (E_RNA) where: Base-Base interactions energy: -139.007 where: short stacking energy: -83.526 Base-Backbone interact. energy: -0.700 local terms energy: -93.668130 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -24.125 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: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -222.186918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.186918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.313357 (E_RNA) where: Base-Base interactions energy: -143.635 where: short stacking energy: -82.663 Base-Backbone interact. energy: -0.786 local terms energy: -77.891598 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -14.112 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -237.491981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.491981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.583355 (E_RNA) where: Base-Base interactions energy: -150.896 where: short stacking energy: -77.398 Base-Backbone interact. energy: -0.188 local terms energy: -86.499544 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -16.865 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -234.963421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.963421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.331009 (E_RNA) where: Base-Base interactions energy: -137.960 where: short stacking energy: -85.698 Base-Backbone interact. energy: -0.004 local terms energy: -97.366787 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -23.000 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: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -218.164201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.164201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.448300 (E_RNA) where: Base-Base interactions energy: -148.011 where: short stacking energy: -79.800 Base-Backbone interact. energy: 4.068 local terms energy: -74.505996 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -15.211 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: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -198.218828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.218828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.606596 (E_RNA) where: Base-Base interactions energy: -128.817 where: short stacking energy: -64.347 Base-Backbone interact. energy: -0.687 local terms energy: -69.103069 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -6.318 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: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -336.434589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.434589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.458753 (E_RNA) where: Base-Base interactions energy: -214.251 where: short stacking energy: -112.675 Base-Backbone interact. energy: -4.262 local terms energy: -117.945705 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -300.012848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.012848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.018233 (E_RNA) where: Base-Base interactions energy: -200.581 where: short stacking energy: -103.890 Base-Backbone interact. energy: -1.074 local terms energy: -98.363493 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -267.710846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.710846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.761000 (E_RNA) where: Base-Base interactions energy: -168.569 where: short stacking energy: -94.052 Base-Backbone interact. energy: -0.413 local terms energy: -98.778800 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -255.979615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.979615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.060136 (E_RNA) where: Base-Base interactions energy: -161.482 where: short stacking energy: -100.275 Base-Backbone interact. energy: -0.039 local terms energy: -94.538860 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -244.481036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.481036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.504667 (E_RNA) where: Base-Base interactions energy: -149.256 where: short stacking energy: -86.708 Base-Backbone interact. energy: -0.687 local terms energy: -94.561655 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -238.627082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.627082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.063581 (E_RNA) where: Base-Base interactions energy: -152.053 where: short stacking energy: -77.827 Base-Backbone interact. energy: -0.535 local terms energy: -86.476442 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -16.606 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: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -223.422069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.422069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.422069 (E_RNA) where: Base-Base interactions energy: -139.893 where: short stacking energy: -68.521 Base-Backbone interact. energy: -0.145 local terms energy: -83.383877 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -14.166 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: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -210.968376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.968376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.505625 (E_RNA) where: Base-Base interactions energy: -126.035 where: short stacking energy: -83.691 Base-Backbone interact. energy: -0.005 local terms energy: -85.465776 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -195.447544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.447544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.235786 (E_RNA) where: Base-Base interactions energy: -119.643 where: short stacking energy: -75.540 Base-Backbone interact. energy: 0.370 local terms energy: -76.962435 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -10.558 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: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -206.779325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.779325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.247452 (E_RNA) where: Base-Base interactions energy: -127.116 where: short stacking energy: -67.630 Base-Backbone interact. energy: -0.143 local terms energy: -79.988034 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -13.930 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: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -317.693477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.693477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.728091 (E_RNA) where: Base-Base interactions energy: -215.386 where: short stacking energy: -110.840 Base-Backbone interact. energy: -0.178 local terms energy: -102.164378 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -332.742104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.742104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.894214 (E_RNA) where: Base-Base interactions energy: -219.662 where: short stacking energy: -117.014 Base-Backbone interact. energy: -1.421 local terms energy: -111.811730 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -29.614 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: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -261.904079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.904079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.094815 (E_RNA) where: Base-Base interactions energy: -158.414 where: short stacking energy: -94.379 Base-Backbone interact. energy: -0.554 local terms energy: -103.126704 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -242.343985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.343985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.655283 (E_RNA) where: Base-Base interactions energy: -153.377 where: short stacking energy: -93.351 Base-Backbone interact. energy: -0.646 local terms energy: -88.631569 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -18.049 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: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -256.171184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.171184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.265626 (E_RNA) where: Base-Base interactions energy: -158.672 where: short stacking energy: -94.588 Base-Backbone interact. energy: 0.129 local terms energy: -97.722920 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -253.963746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.963746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.108753 (E_RNA) where: Base-Base interactions energy: -163.916 where: short stacking energy: -97.346 Base-Backbone interact. energy: -0.386 local terms energy: -89.806148 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -23.656 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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -226.533589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.533589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.323484 (E_RNA) where: Base-Base interactions energy: -137.561 where: short stacking energy: -80.051 Base-Backbone interact. energy: -0.173 local terms energy: -89.589903 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -212.935701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.935701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.980557 (E_RNA) where: Base-Base interactions energy: -136.449 where: short stacking energy: -72.057 Base-Backbone interact. energy: 0.249 local terms energy: -76.779848 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -16.501 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -224.955852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.955852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.974110 (E_RNA) where: Base-Base interactions energy: -137.284 where: short stacking energy: -72.821 Base-Backbone interact. energy: -0.044 local terms energy: -87.645758 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -16.456 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: 460 Temperature: 1.350000 Total energy: -205.008495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.008495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.777397 (E_RNA) where: Base-Base interactions energy: -119.252 where: short stacking energy: -64.816 Base-Backbone interact. energy: -0.156 local terms energy: -86.369947 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -305.975026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.975026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.052780 (E_RNA) where: Base-Base interactions energy: -194.278 where: short stacking energy: -88.528 Base-Backbone interact. energy: -0.033 local terms energy: -111.742235 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -23.716 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: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -313.660706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.660706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.733902 (E_RNA) where: Base-Base interactions energy: -201.455 where: short stacking energy: -110.457 Base-Backbone interact. energy: -1.278 local terms energy: -111.001052 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -261.740809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.740809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.873745 (E_RNA) where: Base-Base interactions energy: -161.008 where: short stacking energy: -98.076 Base-Backbone interact. energy: -0.137 local terms energy: -100.729547 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -22.744 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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -262.415416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.415416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.454736 (E_RNA) where: Base-Base interactions energy: -168.071 where: short stacking energy: -101.764 Base-Backbone interact. energy: -0.000 local terms energy: -94.383348 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -23.958 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: 461 Temperature: 1.100000 Total energy: -249.979696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.979696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.158501 (E_RNA) where: Base-Base interactions energy: -158.318 where: short stacking energy: -87.335 Base-Backbone interact. energy: -0.170 local terms energy: -91.670807 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -21.865 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: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -235.822996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.822996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.843613 (E_RNA) where: Base-Base interactions energy: -152.005 where: short stacking energy: -87.957 Base-Backbone interact. energy: -0.381 local terms energy: -83.457514 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -19.246 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: 461 Temperature: 1.200000 Total energy: -242.872922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.872922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.143916 (E_RNA) where: Base-Base interactions energy: -153.579 where: short stacking energy: -86.365 Base-Backbone interact. energy: -0.840 local terms energy: -88.724872 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -19.907 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: 461 Temperature: 1.250000 Total energy: -224.615358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.615358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.661364 (E_RNA) where: Base-Base interactions energy: -139.011 where: short stacking energy: -74.188 Base-Backbone interact. energy: -0.129 local terms energy: -85.520766 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -218.236352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.236352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.683350 (E_RNA) where: Base-Base interactions energy: -121.046 where: short stacking energy: -70.800 Base-Backbone interact. energy: -0.600 local terms energy: -97.037559 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -192.291878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.291878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.675532 (E_RNA) where: Base-Base interactions energy: -120.761 where: short stacking energy: -64.089 Base-Backbone interact. energy: -0.237 local terms energy: -71.677351 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -325.450227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.450227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.532145 (E_RNA) where: Base-Base interactions energy: -214.079 where: short stacking energy: -114.530 Base-Backbone interact. energy: -0.646 local terms energy: -110.807306 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -28.794 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: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -317.461341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.461341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.468762 (E_RNA) where: Base-Base interactions energy: -206.630 where: short stacking energy: -107.408 Base-Backbone interact. energy: -0.240 local terms energy: -110.598903 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -265.838555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.838555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.624407 (E_RNA) where: Base-Base interactions energy: -166.325 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.395 local terms energy: -100.904312 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -257.088103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.088103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.377588 (E_RNA) where: Base-Base interactions energy: -155.957 where: short stacking energy: -88.555 Base-Backbone interact. energy: -0.009 local terms energy: -101.411297 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -26.107 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: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -245.093384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.093384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.209854 (E_RNA) where: Base-Base interactions energy: -153.153 where: short stacking energy: -92.231 Base-Backbone interact. energy: -0.270 local terms energy: -91.786501 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -225.319251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.319251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.479611 (E_RNA) where: Base-Base interactions energy: -146.585 where: short stacking energy: -79.458 Base-Backbone interact. energy: -0.790 local terms energy: -78.104288 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -236.589008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.589008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.654446 (E_RNA) where: Base-Base interactions energy: -146.837 where: short stacking energy: -82.123 Base-Backbone interact. energy: 0.069 local terms energy: -89.886664 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -21.590 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -240.748838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.748838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.834891 (E_RNA) where: Base-Base interactions energy: -146.863 where: short stacking energy: -77.884 Base-Backbone interact. energy: -0.211 local terms energy: -93.760789 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -229.512211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.512211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.589455 (E_RNA) where: Base-Base interactions energy: -150.447 where: short stacking energy: -73.234 Base-Backbone interact. energy: 0.341 local terms energy: -79.483369 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -191.822516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.822516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.013155 (E_RNA) where: Base-Base interactions energy: -117.729 where: short stacking energy: -60.194 Base-Backbone interact. energy: -0.179 local terms energy: -74.105388 where: bonds (distance) C4'-P energy: -9.413 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -13.355 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: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -329.518812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.518812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.622428 (E_RNA) where: Base-Base interactions energy: -215.873 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.758 local terms energy: -112.991432 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -28.780 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -285.708422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.708422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.788946 (E_RNA) where: Base-Base interactions energy: -181.423 where: short stacking energy: -112.388 Base-Backbone interact. energy: 0.028 local terms energy: -104.393387 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -27.680 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: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -300.084589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.084589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.173386 (E_RNA) where: Base-Base interactions energy: -195.347 where: short stacking energy: -94.913 Base-Backbone interact. energy: -0.312 local terms energy: -104.513859 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -24.473 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -265.851695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.851695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.901510 (E_RNA) where: Base-Base interactions energy: -168.285 where: short stacking energy: -92.840 Base-Backbone interact. energy: -0.007 local terms energy: -97.609466 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -19.484 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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -245.469208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.469208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.596395 (E_RNA) where: Base-Base interactions energy: -148.914 where: short stacking energy: -89.844 Base-Backbone interact. energy: -0.559 local terms energy: -96.123518 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -22.633 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: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -258.478201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.478201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.478201 (E_RNA) where: Base-Base interactions energy: -158.762 where: short stacking energy: -97.135 Base-Backbone interact. energy: -1.029 local terms energy: -98.687441 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -22.383 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: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -221.541957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.541957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.871386 (E_RNA) where: Base-Base interactions energy: -133.538 where: short stacking energy: -74.249 Base-Backbone interact. energy: -0.466 local terms energy: -87.866983 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -18.545 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: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -219.361935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.361935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.379798 (E_RNA) where: Base-Base interactions energy: -131.190 where: short stacking energy: -74.049 Base-Backbone interact. energy: -0.082 local terms energy: -88.107524 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -21.246 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: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -216.265864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.265864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.656000 (E_RNA) where: Base-Base interactions energy: -136.837 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.194 local terms energy: -79.625564 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -19.369 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: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -207.344738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.344738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.465617 (E_RNA) where: Base-Base interactions energy: -132.903 where: short stacking energy: -72.391 Base-Backbone interact. energy: 0.439 local terms energy: -75.001327 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -10.027 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: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -318.924946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.924946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.933872 (E_RNA) where: Base-Base interactions energy: -205.413 where: short stacking energy: -105.696 Base-Backbone interact. energy: -1.375 local terms energy: -112.146074 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -276.416341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.416341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.416341 (E_RNA) where: Base-Base interactions energy: -167.548 where: short stacking energy: -101.537 Base-Backbone interact. energy: 0.151 local terms energy: -109.019382 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -24.640 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: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -303.355122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.355122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.374196 (E_RNA) where: Base-Base interactions energy: -209.289 where: short stacking energy: -96.918 Base-Backbone interact. energy: -0.615 local terms energy: -93.470342 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -279.352489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.352489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.592429 (E_RNA) where: Base-Base interactions energy: -173.761 where: short stacking energy: -98.724 Base-Backbone interact. energy: 1.034 local terms energy: -106.865276 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -252.481397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.481397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.548966 (E_RNA) where: Base-Base interactions energy: -154.215 where: short stacking energy: -91.975 Base-Backbone interact. energy: 0.462 local terms energy: -98.796251 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -21.826 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: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -251.752172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.752172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.066172 (E_RNA) where: Base-Base interactions energy: -153.658 where: short stacking energy: -93.587 Base-Backbone interact. energy: -0.052 local terms energy: -98.356002 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -26.963 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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -236.089871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.089871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.249535 (E_RNA) where: Base-Base interactions energy: -145.907 where: short stacking energy: -83.524 Base-Backbone interact. energy: -1.223 local terms energy: -89.118959 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -217.328099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.328099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.501270 (E_RNA) where: Base-Base interactions energy: -144.318 where: short stacking energy: -79.334 Base-Backbone interact. energy: 0.322 local terms energy: -73.505217 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -19.772 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: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -211.001135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.001135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.241523 (E_RNA) where: Base-Base interactions energy: -126.565 where: short stacking energy: -70.748 Base-Backbone interact. energy: -0.769 local terms energy: -83.907566 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -197.079809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.079809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.168290 (E_RNA) where: Base-Base interactions energy: -118.513 where: short stacking energy: -53.532 Base-Backbone interact. energy: 0.585 local terms energy: -79.240838 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -330.521489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.521489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.521489 (E_RNA) where: Base-Base interactions energy: -221.937 where: short stacking energy: -115.796 Base-Backbone interact. energy: -4.120 local terms energy: -104.464193 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -283.785351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.785351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.785351 (E_RNA) where: Base-Base interactions energy: -182.346 where: short stacking energy: -114.558 Base-Backbone interact. energy: -0.227 local terms energy: -101.212406 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -29.326 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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -307.781341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.781341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.234602 (E_RNA) where: Base-Base interactions energy: -204.710 where: short stacking energy: -99.483 Base-Backbone interact. energy: -0.022 local terms energy: -103.502703 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -25.160 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: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -259.175934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.175934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.278862 (E_RNA) where: Base-Base interactions energy: -163.663 where: short stacking energy: -101.515 Base-Backbone interact. energy: -0.758 local terms energy: -94.858015 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -25.885 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: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -254.032987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.032987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.118421 (E_RNA) where: Base-Base interactions energy: -163.055 where: short stacking energy: -95.038 Base-Backbone interact. energy: -0.099 local terms energy: -90.964926 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -21.597 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: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -218.511238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.511238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.583723 (E_RNA) where: Base-Base interactions energy: -136.142 where: short stacking energy: -73.569 Base-Backbone interact. energy: -0.734 local terms energy: -81.707347 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -12.935 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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -215.102310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.102310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.215353 (E_RNA) where: Base-Base interactions energy: -131.568 where: short stacking energy: -69.513 Base-Backbone interact. energy: -0.066 local terms energy: -83.581049 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -14.230 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: 465 Temperature: 1.250000 Total energy: -224.424100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.424100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.503281 (E_RNA) where: Base-Base interactions energy: -132.261 where: short stacking energy: -81.872 Base-Backbone interact. energy: 0.641 local terms energy: -93.883363 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -213.929180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.929180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.185502 (E_RNA) where: Base-Base interactions energy: -130.163 where: short stacking energy: -69.858 Base-Backbone interact. energy: -0.054 local terms energy: -83.968896 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -196.359787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.359787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.771792 (E_RNA) where: Base-Base interactions energy: -130.798 where: short stacking energy: -73.761 Base-Backbone interact. energy: -0.269 local terms energy: -65.704657 where: bonds (distance) C4'-P energy: -6.946 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -334.761794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.761794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.796473 (E_RNA) where: Base-Base interactions energy: -224.104 where: short stacking energy: -110.870 Base-Backbone interact. energy: -1.188 local terms energy: -109.504537 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -283.587114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.587114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.630549 (E_RNA) where: Base-Base interactions energy: -167.487 where: short stacking energy: -103.272 Base-Backbone interact. energy: -0.250 local terms energy: -115.894501 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -264.307839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.307839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.339802 (E_RNA) where: Base-Base interactions energy: -164.389 where: short stacking energy: -98.877 Base-Backbone interact. energy: -0.150 local terms energy: -99.801042 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -24.687 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: 466 Temperature: 1.050000 Total energy: -288.960580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.960580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.982691 (E_RNA) where: Base-Base interactions energy: -187.030 where: short stacking energy: -87.267 Base-Backbone interact. energy: -0.002 local terms energy: -101.950363 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -229.807260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.807260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.993356 (E_RNA) where: Base-Base interactions energy: -141.856 where: short stacking energy: -84.926 Base-Backbone interact. energy: -0.181 local terms energy: -87.956196 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -19.461 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: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -231.605784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.605784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.168600 (E_RNA) where: Base-Base interactions energy: -142.484 where: short stacking energy: -86.372 Base-Backbone interact. energy: 1.462 local terms energy: -91.146386 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.563 (S_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: 466 Temperature: 1.200000 Total energy: -218.655219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.655219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.742936 (E_RNA) where: Base-Base interactions energy: -144.187 where: short stacking energy: -78.304 Base-Backbone interact. energy: -0.478 local terms energy: -74.078729 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -15.993 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: 466 Temperature: 1.250000 Total energy: -223.188096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.188096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.253647 (E_RNA) where: Base-Base interactions energy: -145.871 where: short stacking energy: -84.544 Base-Backbone interact. energy: -0.362 local terms energy: -77.020616 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -217.550587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.550587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.963949 (E_RNA) where: Base-Base interactions energy: -125.570 where: short stacking energy: -80.825 Base-Backbone interact. energy: -0.104 local terms energy: -92.289597 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -17.162 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: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -208.267237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.267237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.518912 (E_RNA) where: Base-Base interactions energy: -128.360 where: short stacking energy: -71.006 Base-Backbone interact. energy: -0.179 local terms energy: -79.980225 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -339.362520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.362520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.448209 (E_RNA) where: Base-Base interactions energy: -227.958 where: short stacking energy: -110.860 Base-Backbone interact. energy: -1.174 local terms energy: -110.316068 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -272.389861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.389861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.400256 (E_RNA) where: Base-Base interactions energy: -159.506 where: short stacking energy: -92.756 Base-Backbone interact. energy: -0.307 local terms energy: -112.587837 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -282.268498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.268498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.330206 (E_RNA) where: Base-Base interactions energy: -171.458 where: short stacking energy: -105.322 Base-Backbone interact. energy: -1.455 local terms energy: -109.416764 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -28.562 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: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -276.850223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.850223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.906370 (E_RNA) where: Base-Base interactions energy: -187.916 where: short stacking energy: -89.553 Base-Backbone interact. energy: -0.216 local terms energy: -88.774776 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -16.689 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: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -251.469556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.469556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.568414 (E_RNA) where: Base-Base interactions energy: -155.117 where: short stacking energy: -92.841 Base-Backbone interact. energy: 1.601 local terms energy: -98.051928 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -252.868588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.868588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.998729 (E_RNA) where: Base-Base interactions energy: -164.683 where: short stacking energy: -82.449 Base-Backbone interact. energy: -0.224 local terms energy: -88.091325 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -218.616819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.616819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.637426 (E_RNA) where: Base-Base interactions energy: -140.199 where: short stacking energy: -66.597 Base-Backbone interact. energy: 0.416 local terms energy: -78.854251 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -11.954 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: 467 Temperature: 1.250000 Total energy: -204.762846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.762846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.098847 (E_RNA) where: Base-Base interactions energy: -122.348 where: short stacking energy: -62.919 Base-Backbone interact. energy: -0.752 local terms energy: -82.998403 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -11.652 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -216.958159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.958159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.565266 (E_RNA) where: Base-Base interactions energy: -129.275 where: short stacking energy: -78.112 Base-Backbone interact. energy: -1.541 local terms energy: -86.749687 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -20.184 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: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -206.671163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.671163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.041802 (E_RNA) where: Base-Base interactions energy: -131.287 where: short stacking energy: -66.285 Base-Backbone interact. energy: -0.191 local terms energy: -75.563657 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -13.030 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: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -328.212383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.212383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.500460 (E_RNA) where: Base-Base interactions energy: -223.997 where: short stacking energy: -111.225 Base-Backbone interact. energy: -1.278 local terms energy: -103.225502 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -30.254 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -267.734890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.734890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.829314 (E_RNA) where: Base-Base interactions energy: -168.117 where: short stacking energy: -100.116 Base-Backbone interact. energy: -1.113 local terms energy: -98.599925 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -289.342036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.342036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.478377 (E_RNA) where: Base-Base interactions energy: -192.960 where: short stacking energy: -87.491 Base-Backbone interact. energy: -1.265 local terms energy: -95.253390 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -274.399218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.399218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.404208 (E_RNA) where: Base-Base interactions energy: -172.104 where: short stacking energy: -110.051 Base-Backbone interact. energy: -0.213 local terms energy: -102.087422 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -248.325133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.325133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.376638 (E_RNA) where: Base-Base interactions energy: -152.907 where: short stacking energy: -87.440 Base-Backbone interact. energy: -0.991 local terms energy: -94.478679 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -22.605 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: 468 Temperature: 1.150000 Total energy: -242.698257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.698257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.894078 (E_RNA) where: Base-Base interactions energy: -148.090 where: short stacking energy: -82.532 Base-Backbone interact. energy: -0.857 local terms energy: -93.946750 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -21.583 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -215.922684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.922684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.373608 (E_RNA) where: Base-Base interactions energy: -131.545 where: short stacking energy: -72.656 Base-Backbone interact. energy: 0.172 local terms energy: -85.000290 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -16.476 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: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -229.470598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.470598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.790415 (E_RNA) where: Base-Base interactions energy: -149.946 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.495 local terms energy: -79.348966 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -16.072 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: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -215.380220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.380220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.930896 (E_RNA) where: Base-Base interactions energy: -124.752 where: short stacking energy: -72.734 Base-Backbone interact. energy: -0.037 local terms energy: -91.142028 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -18.744 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: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -196.750960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.750960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.031179 (E_RNA) where: Base-Base interactions energy: -122.301 where: short stacking energy: -69.513 Base-Backbone interact. energy: -0.677 local terms energy: -74.053103 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -12.789 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: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -337.197153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.197153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.537336 (E_RNA) where: Base-Base interactions energy: -224.028 where: short stacking energy: -112.550 Base-Backbone interact. energy: -2.598 local terms energy: -110.911065 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -31.365 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: 469 Temperature: 0.950000 Total energy: -302.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.524814 (E_RNA) where: Base-Base interactions energy: -204.542 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.108 local terms energy: -97.874741 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -279.784897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.784897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.895382 (E_RNA) where: Base-Base interactions energy: -176.017 where: short stacking energy: -107.807 Base-Backbone interact. energy: -0.001 local terms energy: -103.878116 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -33.247 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: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -273.399813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.399813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.535191 (E_RNA) where: Base-Base interactions energy: -169.163 where: short stacking energy: -104.850 Base-Backbone interact. energy: -0.012 local terms energy: -104.360361 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -28.411 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: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -256.819037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.819037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.951046 (E_RNA) where: Base-Base interactions energy: -160.803 where: short stacking energy: -83.191 Base-Backbone interact. energy: -1.688 local terms energy: -94.459877 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -17.105 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: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -233.721345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.721345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.217043 (E_RNA) where: Base-Base interactions energy: -144.485 where: short stacking energy: -91.695 Base-Backbone interact. energy: -0.022 local terms energy: -89.709743 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -24.557 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: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -216.742821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.742821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.782217 (E_RNA) where: Base-Base interactions energy: -146.428 where: short stacking energy: -78.807 Base-Backbone interact. energy: -0.764 local terms energy: -69.590400 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -217.762492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.762492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.541151 (E_RNA) where: Base-Base interactions energy: -141.711 where: short stacking energy: -80.196 Base-Backbone interact. energy: -0.186 local terms energy: -76.644192 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -19.971 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: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -212.033319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.033319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.354139 (E_RNA) where: Base-Base interactions energy: -137.801 where: short stacking energy: -80.192 Base-Backbone interact. energy: -0.628 local terms energy: -73.925246 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -13.758 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: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -204.077397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.077397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.361243 (E_RNA) where: Base-Base interactions energy: -130.853 where: short stacking energy: -63.834 Base-Backbone interact. energy: -0.619 local terms energy: -72.889571 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -8.250 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: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -331.805617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.805617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.817002 (E_RNA) where: Base-Base interactions energy: -221.208 where: short stacking energy: -115.412 Base-Backbone interact. energy: -1.579 local terms energy: -109.030256 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -290.881728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.881728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.040284 (E_RNA) where: Base-Base interactions energy: -188.376 where: short stacking energy: -93.262 Base-Backbone interact. energy: 0.055 local terms energy: -102.718940 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -270.583467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.583467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.654806 (E_RNA) where: Base-Base interactions energy: -172.452 where: short stacking energy: -91.112 Base-Backbone interact. energy: -0.319 local terms energy: -97.883658 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -24.479 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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -272.175481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.175481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.230252 (E_RNA) where: Base-Base interactions energy: -165.014 where: short stacking energy: -90.840 Base-Backbone interact. energy: -0.068 local terms energy: -107.148530 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -249.924725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.924725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.056317 (E_RNA) where: Base-Base interactions energy: -147.531 where: short stacking energy: -90.460 Base-Backbone interact. energy: -0.129 local terms energy: -102.396255 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -239.031154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.031154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.286201 (E_RNA) where: Base-Base interactions energy: -144.948 where: short stacking energy: -87.320 Base-Backbone interact. energy: -0.002 local terms energy: -94.336421 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -24.138 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: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -228.510912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.510912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.789635 (E_RNA) where: Base-Base interactions energy: -143.383 where: short stacking energy: -82.047 Base-Backbone interact. energy: -0.243 local terms energy: -85.163535 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -213.685175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.685175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.872220 (E_RNA) where: Base-Base interactions energy: -130.575 where: short stacking energy: -68.291 Base-Backbone interact. energy: -0.990 local terms energy: -82.306964 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -11.506 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: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -207.486647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.486647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.955649 (E_RNA) where: Base-Base interactions energy: -129.951 where: short stacking energy: -69.532 Base-Backbone interact. energy: -0.074 local terms energy: -77.931274 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -12.457 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: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -200.604451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.604451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.668404 (E_RNA) where: Base-Base interactions energy: -125.784 where: short stacking energy: -66.427 Base-Backbone interact. energy: -0.257 local terms energy: -74.627099 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -17.238 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: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -328.709130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.709130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.728473 (E_RNA) where: Base-Base interactions energy: -225.116 where: short stacking energy: -109.445 Base-Backbone interact. energy: -1.438 local terms energy: -102.173941 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -29.161 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -292.988447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.988447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.070050 (E_RNA) where: Base-Base interactions energy: -188.815 where: short stacking energy: -95.970 Base-Backbone interact. energy: -0.147 local terms energy: -104.107767 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -270.895449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.895449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.131179 (E_RNA) where: Base-Base interactions energy: -169.970 where: short stacking energy: -92.941 Base-Backbone interact. energy: 0.815 local terms energy: -101.977054 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -21.582 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: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -285.153908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.153908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.306424 (E_RNA) where: Base-Base interactions energy: -183.698 where: short stacking energy: -101.236 Base-Backbone interact. energy: -0.826 local terms energy: -100.782021 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -260.438501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.438501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.503813 (E_RNA) where: Base-Base interactions energy: -163.454 where: short stacking energy: -97.153 Base-Backbone interact. energy: -0.316 local terms energy: -96.734081 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -27.049 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: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -246.085031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.085031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.104678 (E_RNA) where: Base-Base interactions energy: -154.623 where: short stacking energy: -84.160 Base-Backbone interact. energy: -0.626 local terms energy: -90.855715 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -226.151814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.151814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.967063 (E_RNA) where: Base-Base interactions energy: -140.200 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.745 local terms energy: -86.021525 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -223.203866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.203866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.243708 (E_RNA) where: Base-Base interactions energy: -132.299 where: short stacking energy: -69.677 Base-Backbone interact. energy: -0.479 local terms energy: -90.465311 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -17.294 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: 471 Temperature: 1.300000 Total energy: -190.965887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.965887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.667175 (E_RNA) where: Base-Base interactions energy: -121.324 where: short stacking energy: -63.759 Base-Backbone interact. energy: -0.728 local terms energy: -71.614876 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -196.526802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.526802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.934696 (E_RNA) where: Base-Base interactions energy: -119.448 where: short stacking energy: -61.771 Base-Backbone interact. energy: -0.578 local terms energy: -76.908150 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -11.713 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: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -326.462649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.462649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.515320 (E_RNA) where: Base-Base interactions energy: -215.594 where: short stacking energy: -116.399 Base-Backbone interact. energy: -2.390 local terms energy: -108.531261 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -31.547 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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -294.655510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.655510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.655510 (E_RNA) where: Base-Base interactions energy: -196.927 where: short stacking energy: -92.722 Base-Backbone interact. energy: -0.842 local terms energy: -96.886556 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -287.617782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.617782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.770493 (E_RNA) where: Base-Base interactions energy: -184.557 where: short stacking energy: -105.107 Base-Backbone interact. energy: -0.046 local terms energy: -103.167872 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -23.292 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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -256.326046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.326046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.395257 (E_RNA) where: Base-Base interactions energy: -162.454 where: short stacking energy: -95.021 Base-Backbone interact. energy: -0.025 local terms energy: -93.916314 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -249.203720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.203720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.475419 (E_RNA) where: Base-Base interactions energy: -159.668 where: short stacking energy: -95.132 Base-Backbone interact. energy: -0.047 local terms energy: -89.761046 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -22.269 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: 472 Temperature: 1.150000 Total energy: -230.815632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.815632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.932367 (E_RNA) where: Base-Base interactions energy: -145.630 where: short stacking energy: -88.507 Base-Backbone interact. energy: -0.034 local terms energy: -85.268142 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -20.214 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: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -219.085676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.085676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.518607 (E_RNA) where: Base-Base interactions energy: -136.330 where: short stacking energy: -78.876 Base-Backbone interact. energy: -0.790 local terms energy: -82.398970 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -18.634 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: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -217.775175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.775175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.888882 (E_RNA) where: Base-Base interactions energy: -123.487 where: short stacking energy: -69.744 Base-Backbone interact. energy: -0.904 local terms energy: -93.498428 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -219.079611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.079611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.158685 (E_RNA) where: Base-Base interactions energy: -137.090 where: short stacking energy: -80.200 Base-Backbone interact. energy: -0.214 local terms energy: -81.855284 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -192.830588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.830588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.472690 (E_RNA) where: Base-Base interactions energy: -126.895 where: short stacking energy: -72.370 Base-Backbone interact. energy: -0.059 local terms energy: -66.518743 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -336.188770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.188770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.252842 (E_RNA) where: Base-Base interactions energy: -222.318 where: short stacking energy: -115.058 Base-Backbone interact. energy: -1.353 local terms energy: -112.581757 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -29.799 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: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -294.754037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.754037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.810719 (E_RNA) where: Base-Base interactions energy: -191.034 where: short stacking energy: -105.981 Base-Backbone interact. energy: -0.120 local terms energy: -103.657552 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -29.506 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: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -288.070997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.070997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.279222 (E_RNA) where: Base-Base interactions energy: -191.465 where: short stacking energy: -100.836 Base-Backbone interact. energy: -0.241 local terms energy: -96.572742 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -20.572 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: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -253.628443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.628443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.942380 (E_RNA) where: Base-Base interactions energy: -153.916 where: short stacking energy: -93.221 Base-Backbone interact. energy: -0.000 local terms energy: -100.025799 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -24.670 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: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -234.308665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.308665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.383256 (E_RNA) where: Base-Base interactions energy: -146.115 where: short stacking energy: -82.884 Base-Backbone interact. energy: -2.965 local terms energy: -85.303733 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -16.296 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: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -237.948704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.948704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.059276 (E_RNA) where: Base-Base interactions energy: -145.019 where: short stacking energy: -89.823 Base-Backbone interact. energy: -0.055 local terms energy: -92.985506 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -223.092653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.092653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.112482 (E_RNA) where: Base-Base interactions energy: -146.813 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.744 local terms energy: -75.555621 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -10.303 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: 473 Temperature: 1.250000 Total energy: -222.123376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.123376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.197815 (E_RNA) where: Base-Base interactions energy: -140.493 where: short stacking energy: -78.385 Base-Backbone interact. energy: 3.862 local terms energy: -85.567147 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -15.633 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: 473 Temperature: 1.300000 Total energy: -212.604028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.604028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.630724 (E_RNA) where: Base-Base interactions energy: -135.471 where: short stacking energy: -78.125 Base-Backbone interact. energy: -0.063 local terms energy: -77.096230 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -10.235 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -184.906098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.906098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.515166 (E_RNA) where: Base-Base interactions energy: -107.604 where: short stacking energy: -68.705 Base-Backbone interact. energy: -0.042 local terms energy: -79.869232 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -332.087564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.087564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.250754 (E_RNA) where: Base-Base interactions energy: -220.220 where: short stacking energy: -113.495 Base-Backbone interact. energy: -3.723 local terms energy: -108.307632 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -28.294 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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -291.555880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.555880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.568046 (E_RNA) where: Base-Base interactions energy: -197.176 where: short stacking energy: -110.736 Base-Backbone interact. energy: -0.080 local terms energy: -94.312035 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -27.132 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: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -286.884780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.884780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.907616 (E_RNA) where: Base-Base interactions energy: -186.689 where: short stacking energy: -94.430 Base-Backbone interact. energy: -0.693 local terms energy: -99.526128 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -22.897 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: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -248.694256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.694256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.626377 (E_RNA) where: Base-Base interactions energy: -156.119 where: short stacking energy: -91.681 Base-Backbone interact. energy: -0.289 local terms energy: -93.218129 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -250.974760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.974760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.160795 (E_RNA) where: Base-Base interactions energy: -157.183 where: short stacking energy: -95.560 Base-Backbone interact. energy: -0.196 local terms energy: -93.781445 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -24.013 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: 474 Temperature: 1.150000 Total energy: -259.262967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.262967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.424293 (E_RNA) where: Base-Base interactions energy: -160.874 where: short stacking energy: -94.892 Base-Backbone interact. energy: 0.152 local terms energy: -98.701505 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -225.304210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.304210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.511221 (E_RNA) where: Base-Base interactions energy: -140.215 where: short stacking energy: -75.780 Base-Backbone interact. energy: -0.325 local terms energy: -84.971390 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -18.952 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: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -232.266759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.266759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.619726 (E_RNA) where: Base-Base interactions energy: -137.829 where: short stacking energy: -73.224 Base-Backbone interact. energy: -2.360 local terms energy: -92.430626 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -17.268 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: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -200.636281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.636281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.833135 (E_RNA) where: Base-Base interactions energy: -121.543 where: short stacking energy: -59.497 Base-Backbone interact. energy: 0.494 local terms energy: -79.784193 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -215.085547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.085547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.677118 (E_RNA) where: Base-Base interactions energy: -123.487 where: short stacking energy: -76.679 Base-Backbone interact. energy: -1.015 local terms energy: -91.174844 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -20.147 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: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -331.037902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.037902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.237275 (E_RNA) where: Base-Base interactions energy: -220.867 where: short stacking energy: -104.724 Base-Backbone interact. energy: -1.332 local terms energy: -109.038142 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -29.444 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: 475 Temperature: 0.950000 Total energy: -301.814874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.814874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.050365 (E_RNA) where: Base-Base interactions energy: -196.791 where: short stacking energy: -114.636 Base-Backbone interact. energy: -0.041 local terms energy: -105.218427 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -24.614 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: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -288.878727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.878727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.889684 (E_RNA) where: Base-Base interactions energy: -191.619 where: short stacking energy: -97.313 Base-Backbone interact. energy: -0.053 local terms energy: -97.218075 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -277.536347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.536347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.584028 (E_RNA) where: Base-Base interactions energy: -172.564 where: short stacking energy: -97.817 Base-Backbone interact. energy: -0.653 local terms energy: -104.367340 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -27.476 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: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -265.866295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.866295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.032826 (E_RNA) where: Base-Base interactions energy: -161.631 where: short stacking energy: -96.709 Base-Backbone interact. energy: -0.658 local terms energy: -103.744560 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -247.905865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.905865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.027576 (E_RNA) where: Base-Base interactions energy: -156.472 where: short stacking energy: -89.717 Base-Backbone interact. energy: -0.006 local terms energy: -91.549769 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -227.432189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.432189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.517654 (E_RNA) where: Base-Base interactions energy: -146.738 where: short stacking energy: -77.250 Base-Backbone interact. energy: -0.638 local terms energy: -80.142001 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -20.376 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: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -226.134425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.134425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.284119 (E_RNA) where: Base-Base interactions energy: -148.128 where: short stacking energy: -85.344 Base-Backbone interact. energy: -1.077 local terms energy: -77.078822 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: -22.513 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: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -194.653915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.653915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.382356 (E_RNA) where: Base-Base interactions energy: -117.870 where: short stacking energy: -62.237 Base-Backbone interact. energy: -0.212 local terms energy: -78.300353 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -190.984411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.984411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.304019 (E_RNA) where: Base-Base interactions energy: -123.596 where: short stacking energy: -68.656 Base-Backbone interact. energy: 1.600 local terms energy: -69.308000 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -12.474 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -316.304477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.304477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.312797 (E_RNA) where: Base-Base interactions energy: -200.917 where: short stacking energy: -105.192 Base-Backbone interact. energy: -0.103 local terms energy: -115.293515 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -304.327153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.327153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.375049 (E_RNA) where: Base-Base interactions energy: -196.931 where: short stacking energy: -108.535 Base-Backbone interact. energy: -1.070 local terms energy: -106.373780 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -24.333 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: 476 Temperature: 1.000000 Total energy: -295.287154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.287154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.304229 (E_RNA) where: Base-Base interactions energy: -191.641 where: short stacking energy: -99.537 Base-Backbone interact. energy: -0.560 local terms energy: -103.103787 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -289.217750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.217750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.385820 (E_RNA) where: Base-Base interactions energy: -189.319 where: short stacking energy: -95.261 Base-Backbone interact. energy: -0.110 local terms energy: -99.956831 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -246.869843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.869843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.416281 (E_RNA) where: Base-Base interactions energy: -152.489 where: short stacking energy: -94.377 Base-Backbone interact. energy: -0.584 local terms energy: -94.343428 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -23.642 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: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -240.338391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.338391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.551624 (E_RNA) where: Base-Base interactions energy: -149.830 where: short stacking energy: -84.117 Base-Backbone interact. energy: -0.328 local terms energy: -90.394420 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -218.558156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.558156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.659285 (E_RNA) where: Base-Base interactions energy: -139.162 where: short stacking energy: -77.832 Base-Backbone interact. energy: -0.727 local terms energy: -78.770351 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -237.225123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.225123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.307784 (E_RNA) where: Base-Base interactions energy: -154.966 where: short stacking energy: -77.690 Base-Backbone interact. energy: 2.604 local terms energy: -84.946435 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -16.462 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: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -197.551514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.551514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.983700 (E_RNA) where: Base-Base interactions energy: -107.196 where: short stacking energy: -59.496 Base-Backbone interact. energy: -0.283 local terms energy: -90.504648 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -16.001 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: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -188.511948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.511948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.330260 (E_RNA) where: Base-Base interactions energy: -121.829 where: short stacking energy: -79.748 Base-Backbone interact. energy: -0.194 local terms energy: -73.307514 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -308.071290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.071290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.083689 (E_RNA) where: Base-Base interactions energy: -196.766 where: short stacking energy: -105.287 Base-Backbone interact. energy: -0.205 local terms energy: -111.112216 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -26.384 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: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -323.507740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.507740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.577911 (E_RNA) where: Base-Base interactions energy: -221.377 where: short stacking energy: -112.047 Base-Backbone interact. energy: -1.407 local terms energy: -100.793814 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -291.558423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.558423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.621061 (E_RNA) where: Base-Base interactions energy: -189.642 where: short stacking energy: -96.558 Base-Backbone interact. energy: -0.282 local terms energy: -101.697064 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -26.325 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: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -250.604124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.604124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.755667 (E_RNA) where: Base-Base interactions energy: -155.447 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.645 local terms energy: -94.663149 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -276.963669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.963669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.236624 (E_RNA) where: Base-Base interactions energy: -177.925 where: short stacking energy: -91.307 Base-Backbone interact. energy: -0.208 local terms energy: -99.103367 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -24.398 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: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -231.567460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.567460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.842251 (E_RNA) where: Base-Base interactions energy: -147.012 where: short stacking energy: -87.023 Base-Backbone interact. energy: -0.166 local terms energy: -84.664163 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -238.849697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.849697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.037873 (E_RNA) where: Base-Base interactions energy: -152.094 where: short stacking energy: -88.818 Base-Backbone interact. energy: -0.331 local terms energy: -86.612466 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -18.888 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: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -231.902309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.902309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.953802 (E_RNA) where: Base-Base interactions energy: -146.515 where: short stacking energy: -77.387 Base-Backbone interact. energy: -0.572 local terms energy: -84.867746 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -17.437 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: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -184.034017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.034017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.845148 (E_RNA) where: Base-Base interactions energy: -106.423 where: short stacking energy: -56.865 Base-Backbone interact. energy: -0.425 local terms energy: -77.997894 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.811 (S_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: 477 Temperature: 1.350000 Total energy: -194.472027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.472027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.741531 (E_RNA) where: Base-Base interactions energy: -123.787 where: short stacking energy: -65.584 Base-Backbone interact. energy: -0.662 local terms energy: -70.292496 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -15.828 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -331.039245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.039245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.168091 (E_RNA) where: Base-Base interactions energy: -227.087 where: short stacking energy: -116.171 Base-Backbone interact. energy: -0.596 local terms energy: -103.485591 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -301.546896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.546896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.546896 (E_RNA) where: Base-Base interactions energy: -195.296 where: short stacking energy: -109.160 Base-Backbone interact. energy: -1.354 local terms energy: -104.897151 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -272.835078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.835078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.909117 (E_RNA) where: Base-Base interactions energy: -173.352 where: short stacking energy: -88.163 Base-Backbone interact. energy: -0.271 local terms energy: -100.286509 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -251.204898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.204898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.247686 (E_RNA) where: Base-Base interactions energy: -153.787 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.950 local terms energy: -96.511540 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -19.344 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: 478 Temperature: 1.100000 Total energy: -277.212264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.212264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.284598 (E_RNA) where: Base-Base interactions energy: -184.957 where: short stacking energy: -97.809 Base-Backbone interact. energy: -0.411 local terms energy: -91.916648 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -22.006 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: 478 Temperature: 1.150000 Total energy: -241.016574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.016574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.056217 (E_RNA) where: Base-Base interactions energy: -152.035 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.788 local terms energy: -88.233250 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -227.408114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.408114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.901275 (E_RNA) where: Base-Base interactions energy: -140.437 where: short stacking energy: -79.837 Base-Backbone interact. energy: 0.791 local terms energy: -88.255180 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -20.137 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: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -225.917604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.917604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.982407 (E_RNA) where: Base-Base interactions energy: -140.800 where: short stacking energy: -74.601 Base-Backbone interact. energy: -0.061 local terms energy: -85.121247 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -16.227 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: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -166.308133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.308133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.015617 (E_RNA) where: Base-Base interactions energy: -88.045 where: short stacking energy: -45.894 Base-Backbone interact. energy: -1.052 local terms energy: -78.918933 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -201.704563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.704563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.707445 (E_RNA) where: Base-Base interactions energy: -141.046 where: short stacking energy: -64.298 Base-Backbone interact. energy: -0.448 local terms energy: -60.213935 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -321.078907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.078907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.194903 (E_RNA) where: Base-Base interactions energy: -212.294 where: short stacking energy: -111.731 Base-Backbone interact. energy: -0.785 local terms energy: -108.116238 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -27.077 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: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -285.962483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.962483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.283193 (E_RNA) where: Base-Base interactions energy: -182.553 where: short stacking energy: -105.333 Base-Backbone interact. energy: -0.059 local terms energy: -103.670854 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -22.537 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: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -291.901702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.901702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.033127 (E_RNA) where: Base-Base interactions energy: -183.724 where: short stacking energy: -98.622 Base-Backbone interact. energy: -1.326 local terms energy: -106.982865 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -26.194 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: 479 Temperature: 1.050000 Total energy: -283.039605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.039605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.055610 (E_RNA) where: Base-Base interactions energy: -181.623 where: short stacking energy: -88.232 Base-Backbone interact. energy: -1.672 local terms energy: -99.760950 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -249.811319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.811319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.451204 (E_RNA) where: Base-Base interactions energy: -160.146 where: short stacking energy: -91.138 Base-Backbone interact. energy: -0.162 local terms energy: -90.143408 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -20.142 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: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -234.387124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.387124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.418022 (E_RNA) where: Base-Base interactions energy: -140.504 where: short stacking energy: -83.041 Base-Backbone interact. energy: -0.271 local terms energy: -93.642757 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -229.276978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.276978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.385420 (E_RNA) where: Base-Base interactions energy: -141.364 where: short stacking energy: -84.444 Base-Backbone interact. energy: -0.407 local terms energy: -87.614488 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -21.182 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: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -217.443394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.443394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.788779 (E_RNA) where: Base-Base interactions energy: -127.496 where: short stacking energy: -76.376 Base-Backbone interact. energy: -0.525 local terms energy: -89.767275 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -17.142 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: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -199.816511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.816511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.682928 (E_RNA) where: Base-Base interactions energy: -116.508 where: short stacking energy: -59.293 Base-Backbone interact. energy: -0.210 local terms energy: -83.965070 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -191.538923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.538923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.063413 (E_RNA) where: Base-Base interactions energy: -118.817 where: short stacking energy: -67.865 Base-Backbone interact. energy: -0.220 local terms energy: -74.026764 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -320.435648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.435648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.443467 (E_RNA) where: Base-Base interactions energy: -208.094 where: short stacking energy: -111.641 Base-Backbone interact. energy: -3.540 local terms energy: -108.808901 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -28.997 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: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -293.135287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.135287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.267766 (E_RNA) where: Base-Base interactions energy: -185.193 where: short stacking energy: -109.054 Base-Backbone interact. energy: -0.102 local terms energy: -107.973062 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -29.139 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -302.670378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.670378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.779526 (E_RNA) where: Base-Base interactions energy: -203.764 where: short stacking energy: -104.120 Base-Backbone interact. energy: 0.700 local terms energy: -99.715039 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -25.800 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: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -294.370293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.370293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.686116 (E_RNA) where: Base-Base interactions energy: -192.215 where: short stacking energy: -108.283 Base-Backbone interact. energy: -1.820 local terms energy: -100.650813 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -26.118 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: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -237.806171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.806171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.922069 (E_RNA) where: Base-Base interactions energy: -152.497 where: short stacking energy: -90.806 Base-Backbone interact. energy: -0.358 local terms energy: -85.066845 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -237.581235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.581235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.762800 (E_RNA) where: Base-Base interactions energy: -139.499 where: short stacking energy: -80.024 Base-Backbone interact. energy: -0.113 local terms energy: -98.151138 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -18.515 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: 480 Temperature: 1.200000 Total energy: -212.125500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.125500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.125500 (E_RNA) where: Base-Base interactions energy: -129.979 where: short stacking energy: -68.625 Base-Backbone interact. energy: -0.613 local terms energy: -81.532683 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -218.169262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.169262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.183390 (E_RNA) where: Base-Base interactions energy: -143.832 where: short stacking energy: -73.225 Base-Backbone interact. energy: 0.133 local terms energy: -74.483992 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -16.718 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: 480 Temperature: 1.300000 Total energy: -207.914761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.914761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.470082 (E_RNA) where: Base-Base interactions energy: -129.303 where: short stacking energy: -68.987 Base-Backbone interact. energy: -0.213 local terms energy: -78.954103 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -19.323 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -194.614624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.614624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.614755 (E_RNA) where: Base-Base interactions energy: -126.764 where: short stacking energy: -68.573 Base-Backbone interact. energy: -0.207 local terms energy: -67.644489 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -322.688234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.688234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.731249 (E_RNA) where: Base-Base interactions energy: -213.773 where: short stacking energy: -114.351 Base-Backbone interact. energy: -2.681 local terms energy: -106.276707 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -28.322 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: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -311.656151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.656151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.892622 (E_RNA) where: Base-Base interactions energy: -209.847 where: short stacking energy: -105.828 Base-Backbone interact. energy: -0.731 local terms energy: -101.314625 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -283.825920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.825920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.986740 (E_RNA) where: Base-Base interactions energy: -176.919 where: short stacking energy: -111.547 Base-Backbone interact. energy: -0.098 local terms energy: -106.969355 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -27.837 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: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -284.190051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.190051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.251678 (E_RNA) where: Base-Base interactions energy: -187.506 where: short stacking energy: -101.441 Base-Backbone interact. energy: -0.222 local terms energy: -96.524341 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -24.888 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: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -244.473258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.473258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.821967 (E_RNA) where: Base-Base interactions energy: -161.006 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.516 local terms energy: -83.300598 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -18.948 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: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -232.224853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.224853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.554588 (E_RNA) where: Base-Base interactions energy: -141.034 where: short stacking energy: -89.425 Base-Backbone interact. energy: -0.090 local terms energy: -91.430532 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -22.957 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: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -243.084601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.084601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.203528 (E_RNA) where: Base-Base interactions energy: -151.336 where: short stacking energy: -91.906 Base-Backbone interact. energy: -0.064 local terms energy: -91.803713 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -20.628 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: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -209.485773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.485773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.804206 (E_RNA) where: Base-Base interactions energy: -123.697 where: short stacking energy: -57.101 Base-Backbone interact. energy: -1.173 local terms energy: -85.934508 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -10.934 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -179.304659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.304659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.317769 (E_RNA) where: Base-Base interactions energy: -103.460 where: short stacking energy: -53.542 Base-Backbone interact. energy: -1.041 local terms energy: -76.816825 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -193.937353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.937353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.904637 (E_RNA) where: Base-Base interactions energy: -115.062 where: short stacking energy: -70.640 Base-Backbone interact. energy: 0.015 local terms energy: -80.857336 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -326.951839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.951839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.962795 (E_RNA) where: Base-Base interactions energy: -220.893 where: short stacking energy: -115.012 Base-Backbone interact. energy: -1.688 local terms energy: -104.381802 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -305.444897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.444897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.502839 (E_RNA) where: Base-Base interactions energy: -210.198 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.790 local terms energy: -94.514742 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -274.205161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.205161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.303855 (E_RNA) where: Base-Base interactions energy: -173.642 where: short stacking energy: -99.690 Base-Backbone interact. energy: -1.347 local terms energy: -99.315235 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -21.619 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -267.993325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.993325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.998491 (E_RNA) where: Base-Base interactions energy: -167.200 where: short stacking energy: -88.395 Base-Backbone interact. energy: -0.012 local terms energy: -100.786430 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -251.638698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.638698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.772259 (E_RNA) where: Base-Base interactions energy: -157.178 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.222 local terms energy: -94.372062 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -27.892 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -259.403771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.403771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.537114 (E_RNA) where: Base-Base interactions energy: -163.018 where: short stacking energy: -96.881 Base-Backbone interact. energy: -0.837 local terms energy: -95.683000 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -234.928613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.928613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.933106 (E_RNA) where: Base-Base interactions energy: -146.593 where: short stacking energy: -80.490 Base-Backbone interact. energy: -0.695 local terms energy: -87.644830 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -21.720 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: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -219.561885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.561885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.634703 (E_RNA) where: Base-Base interactions energy: -138.629 where: short stacking energy: -77.848 Base-Backbone interact. energy: -0.169 local terms energy: -81.836843 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -200.017808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.017808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.017808 (E_RNA) where: Base-Base interactions energy: -131.984 where: short stacking energy: -65.477 Base-Backbone interact. energy: -0.875 local terms energy: -67.158574 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -173.968933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.968933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.181460 (E_RNA) where: Base-Base interactions energy: -95.472 where: short stacking energy: -54.910 Base-Backbone interact. energy: -0.275 local terms energy: -82.434344 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -332.353250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.353250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.493314 (E_RNA) where: Base-Base interactions energy: -223.071 where: short stacking energy: -117.913 Base-Backbone interact. energy: -1.317 local terms energy: -108.105449 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -278.854259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.854259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.931079 (E_RNA) where: Base-Base interactions energy: -174.860 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.703 local terms energy: -103.367944 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -27.116 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: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -305.274059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.274059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.532335 (E_RNA) where: Base-Base interactions energy: -207.270 where: short stacking energy: -106.638 Base-Backbone interact. energy: -1.246 local terms energy: -97.016394 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -254.512175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.512175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.532782 (E_RNA) where: Base-Base interactions energy: -159.317 where: short stacking energy: -84.219 Base-Backbone interact. energy: -0.325 local terms energy: -94.891103 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -263.172097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.172097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.267927 (E_RNA) where: Base-Base interactions energy: -158.064 where: short stacking energy: -90.329 Base-Backbone interact. energy: 1.787 local terms energy: -106.991168 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -239.719773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.719773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.758853 (E_RNA) where: Base-Base interactions energy: -149.431 where: short stacking energy: -81.870 Base-Backbone interact. energy: -1.563 local terms energy: -88.764195 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -230.893856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.893856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.046163 (E_RNA) where: Base-Base interactions energy: -151.820 where: short stacking energy: -83.347 Base-Backbone interact. energy: -0.345 local terms energy: -78.881284 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -210.830215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.830215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.449521 (E_RNA) where: Base-Base interactions energy: -125.495 where: short stacking energy: -74.843 Base-Backbone interact. energy: -0.193 local terms energy: -87.762133 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -223.477649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.477649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.524401 (E_RNA) where: Base-Base interactions energy: -138.120 where: short stacking energy: -73.137 Base-Backbone interact. energy: -0.744 local terms energy: -84.660639 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -210.230969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.230969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.818240 (E_RNA) where: Base-Base interactions energy: -134.735 where: short stacking energy: -82.590 Base-Backbone interact. energy: -0.989 local terms energy: -75.094095 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -23.885 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: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -343.724798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.724798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.733438 (E_RNA) where: Base-Base interactions energy: -230.813 where: short stacking energy: -118.133 Base-Backbone interact. energy: -3.868 local terms energy: -109.052811 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -276.399102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.399102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.411448 (E_RNA) where: Base-Base interactions energy: -174.576 where: short stacking energy: -106.036 Base-Backbone interact. energy: -0.111 local terms energy: -101.724305 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -26.182 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: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -311.372109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.372109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.737321 (E_RNA) where: Base-Base interactions energy: -202.243 where: short stacking energy: -99.834 Base-Backbone interact. energy: 2.362 local terms energy: -111.856394 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -24.290 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: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -267.956504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.956504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.095196 (E_RNA) where: Base-Base interactions energy: -168.576 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.480 local terms energy: -99.039464 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -259.770282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.770282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.770282 (E_RNA) where: Base-Base interactions energy: -160.664 where: short stacking energy: -92.883 Base-Backbone interact. energy: -0.940 local terms energy: -98.166271 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -242.690853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.690853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.750635 (E_RNA) where: Base-Base interactions energy: -157.039 where: short stacking energy: -89.562 Base-Backbone interact. energy: -0.825 local terms energy: -84.886494 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -231.117248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.117248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.299008 (E_RNA) where: Base-Base interactions energy: -150.647 where: short stacking energy: -80.305 Base-Backbone interact. energy: -0.194 local terms energy: -80.458463 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -18.911 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: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -206.973299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.973299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.066115 (E_RNA) where: Base-Base interactions energy: -137.804 where: short stacking energy: -73.289 Base-Backbone interact. energy: 1.145 local terms energy: -70.406687 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -214.280843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.280843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.675841 (E_RNA) where: Base-Base interactions energy: -135.954 where: short stacking energy: -81.420 Base-Backbone interact. energy: -0.002 local terms energy: -78.719106 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -15.912 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: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -195.030341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.030341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.141278 (E_RNA) where: Base-Base interactions energy: -121.662 where: short stacking energy: -60.365 Base-Backbone interact. energy: 6.666 local terms energy: -80.145040 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -330.486237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.486237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.564972 (E_RNA) where: Base-Base interactions energy: -220.480 where: short stacking energy: -107.338 Base-Backbone interact. energy: -0.553 local terms energy: -109.532197 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -279.758466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.758466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.906122 (E_RNA) where: Base-Base interactions energy: -175.689 where: short stacking energy: -98.970 Base-Backbone interact. energy: -0.125 local terms energy: -104.092508 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -22.461 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -293.479255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.479255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.531765 (E_RNA) where: Base-Base interactions energy: -191.964 where: short stacking energy: -94.566 Base-Backbone interact. energy: -0.051 local terms energy: -101.516874 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -263.744468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.744468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.973771 (E_RNA) where: Base-Base interactions energy: -165.747 where: short stacking energy: -101.341 Base-Backbone interact. energy: -0.156 local terms energy: -98.071399 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -262.336473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.336473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.395328 (E_RNA) where: Base-Base interactions energy: -168.134 where: short stacking energy: -97.020 Base-Backbone interact. energy: -0.303 local terms energy: -93.958362 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -234.439503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.439503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.555979 (E_RNA) where: Base-Base interactions energy: -146.415 where: short stacking energy: -75.942 Base-Backbone interact. energy: 0.006 local terms energy: -88.146901 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -17.162 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: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -231.072418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.072418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.252178 (E_RNA) where: Base-Base interactions energy: -139.285 where: short stacking energy: -82.748 Base-Backbone interact. energy: -0.406 local terms energy: -91.561727 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -209.033085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.033085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.291834 (E_RNA) where: Base-Base interactions energy: -120.890 where: short stacking energy: -71.336 Base-Backbone interact. energy: 0.087 local terms energy: -91.488275 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -204.980199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.980199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.186021 (E_RNA) where: Base-Base interactions energy: -123.672 where: short stacking energy: -70.696 Base-Backbone interact. energy: -0.160 local terms energy: -81.353836 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -15.513 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: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -190.211093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.211093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.834339 (E_RNA) where: Base-Base interactions energy: -116.733 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.188 local terms energy: -73.913332 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -11.337 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: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -320.914403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.914403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.956158 (E_RNA) where: Base-Base interactions energy: -209.088 where: short stacking energy: -110.583 Base-Backbone interact. energy: -1.712 local terms energy: -110.155982 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -25.307 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: 486 Temperature: 0.950000 Total energy: -289.213030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.213030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.415097 (E_RNA) where: Base-Base interactions energy: -189.342 where: short stacking energy: -104.922 Base-Backbone interact. energy: -0.450 local terms energy: -99.622475 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -22.732 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -295.818633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.818633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.965541 (E_RNA) where: Base-Base interactions energy: -200.613 where: short stacking energy: -102.707 Base-Backbone interact. energy: -0.170 local terms energy: -95.182725 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -276.068057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.068057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.097596 (E_RNA) where: Base-Base interactions energy: -166.135 where: short stacking energy: -103.263 Base-Backbone interact. energy: -0.196 local terms energy: -109.766613 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -257.781446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.781446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.807284 (E_RNA) where: Base-Base interactions energy: -159.280 where: short stacking energy: -97.334 Base-Backbone interact. energy: -1.041 local terms energy: -97.486624 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -24.605 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: 486 Temperature: 1.150000 Total energy: -248.087800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.087800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.087800 (E_RNA) where: Base-Base interactions energy: -144.506 where: short stacking energy: -85.850 Base-Backbone interact. energy: -0.024 local terms energy: -103.558145 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -211.473726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.473726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.093881 (E_RNA) where: Base-Base interactions energy: -133.845 where: short stacking energy: -65.391 Base-Backbone interact. energy: -0.734 local terms energy: -77.514790 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -224.453496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.453496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.478095 (E_RNA) where: Base-Base interactions energy: -138.094 where: short stacking energy: -80.599 Base-Backbone interact. energy: -0.318 local terms energy: -86.065930 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -20.010 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: 486 Temperature: 1.300000 Total energy: -205.103463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.103463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.247361 (E_RNA) where: Base-Base interactions energy: -132.170 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.180 local terms energy: -72.896948 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -211.443610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.443610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.836756 (E_RNA) where: Base-Base interactions energy: -130.316 where: short stacking energy: -69.639 Base-Backbone interact. energy: -0.103 local terms energy: -81.417646 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -16.657 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: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -330.445302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.445302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.445302 (E_RNA) where: Base-Base interactions energy: -220.837 where: short stacking energy: -114.755 Base-Backbone interact. energy: -1.708 local terms energy: -107.901165 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -29.923 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: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -295.170570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.170570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.170570 (E_RNA) where: Base-Base interactions energy: -193.530 where: short stacking energy: -92.680 Base-Backbone interact. energy: -0.508 local terms energy: -101.132551 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -277.091038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.091038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.343549 (E_RNA) where: Base-Base interactions energy: -184.184 where: short stacking energy: -95.306 Base-Backbone interact. energy: -0.086 local terms energy: -93.073496 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -262.962560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.962560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.000744 (E_RNA) where: Base-Base interactions energy: -155.438 where: short stacking energy: -85.482 Base-Backbone interact. energy: -0.026 local terms energy: -107.537057 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -240.331436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.331436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.570833 (E_RNA) where: Base-Base interactions energy: -146.373 where: short stacking energy: -85.261 Base-Backbone interact. energy: -0.134 local terms energy: -94.064263 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -21.711 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: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -230.749070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.749070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.878830 (E_RNA) where: Base-Base interactions energy: -141.315 where: short stacking energy: -79.551 Base-Backbone interact. energy: -1.558 local terms energy: -88.005476 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -222.777820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.777820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.777820 (E_RNA) where: Base-Base interactions energy: -137.100 where: short stacking energy: -68.410 Base-Backbone interact. energy: -0.357 local terms energy: -85.321329 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -221.867662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.867662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.064693 (E_RNA) where: Base-Base interactions energy: -139.028 where: short stacking energy: -75.521 Base-Backbone interact. energy: 0.746 local terms energy: -83.782199 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -227.963475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.963475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.377332 (E_RNA) where: Base-Base interactions energy: -137.156 where: short stacking energy: -79.714 Base-Backbone interact. energy: -0.012 local terms energy: -91.209145 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -19.435 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: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -217.331432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.331432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.377765 (E_RNA) where: Base-Base interactions energy: -134.369 where: short stacking energy: -68.455 Base-Backbone interact. energy: -0.673 local terms energy: -82.335650 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -327.575948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.575948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.575948 (E_RNA) where: Base-Base interactions energy: -219.588 where: short stacking energy: -104.005 Base-Backbone interact. energy: -1.137 local terms energy: -106.850980 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -297.322102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.322102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.498333 (E_RNA) where: Base-Base interactions energy: -201.571 where: short stacking energy: -106.486 Base-Backbone interact. energy: -0.230 local terms energy: -95.697849 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -20.568 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: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -268.529059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.529059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.651454 (E_RNA) where: Base-Base interactions energy: -162.291 where: short stacking energy: -94.941 Base-Backbone interact. energy: -0.142 local terms energy: -106.218411 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -24.104 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: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -259.618824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.618824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.763377 (E_RNA) where: Base-Base interactions energy: -158.975 where: short stacking energy: -94.485 Base-Backbone interact. energy: -0.142 local terms energy: -100.646875 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -21.569 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: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -240.456445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.456445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.162563 (E_RNA) where: Base-Base interactions energy: -151.310 where: short stacking energy: -92.949 Base-Backbone interact. energy: -0.380 local terms energy: -89.471762 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -241.270749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.270749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.399064 (E_RNA) where: Base-Base interactions energy: -149.181 where: short stacking energy: -76.622 Base-Backbone interact. energy: -0.803 local terms energy: -91.414676 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -15.936 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: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -234.324159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.324159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.381191 (E_RNA) where: Base-Base interactions energy: -148.317 where: short stacking energy: -81.000 Base-Backbone interact. energy: -0.359 local terms energy: -85.705131 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -199.500861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.500861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.852121 (E_RNA) where: Base-Base interactions energy: -116.213 where: short stacking energy: -60.180 Base-Backbone interact. energy: -0.125 local terms energy: -83.514327 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -17.932 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: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -229.673401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.673401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.028741 (E_RNA) where: Base-Base interactions energy: -134.242 where: short stacking energy: -73.382 Base-Backbone interact. energy: -0.348 local terms energy: -95.438641 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -21.313 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: 488 Temperature: 1.350000 Total energy: -193.514723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.514723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.023577 (E_RNA) where: Base-Base interactions energy: -122.782 where: short stacking energy: -65.780 Base-Backbone interact. energy: 0.283 local terms energy: -73.525214 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -329.575877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.575877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.722233 (E_RNA) where: Base-Base interactions energy: -219.749 where: short stacking energy: -111.191 Base-Backbone interact. energy: -1.872 local terms energy: -108.101455 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -27.459 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: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -294.847484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.847484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.892369 (E_RNA) where: Base-Base interactions energy: -198.658 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.059 local terms energy: -96.175266 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -21.621 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: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -254.199956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.199956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.199956 (E_RNA) where: Base-Base interactions energy: -157.400 where: short stacking energy: -92.514 Base-Backbone interact. energy: -0.286 local terms energy: -96.514679 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -21.900 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: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -255.950087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.950087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.970164 (E_RNA) where: Base-Base interactions energy: -166.386 where: short stacking energy: -100.271 Base-Backbone interact. energy: 1.913 local terms energy: -91.497814 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -245.279009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.279009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.342570 (E_RNA) where: Base-Base interactions energy: -157.201 where: short stacking energy: -81.475 Base-Backbone interact. energy: 1.764 local terms energy: -89.904720 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -235.334428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.334428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.603407 (E_RNA) where: Base-Base interactions energy: -140.548 where: short stacking energy: -80.159 Base-Backbone interact. energy: -0.661 local terms energy: -94.394457 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -20.590 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: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -234.550719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.550719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.744712 (E_RNA) where: Base-Base interactions energy: -144.380 where: short stacking energy: -80.803 Base-Backbone interact. energy: -1.505 local terms energy: -88.859264 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -17.527 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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -212.427735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.427735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.437918 (E_RNA) where: Base-Base interactions energy: -123.440 where: short stacking energy: -61.566 Base-Backbone interact. energy: -0.919 local terms energy: -88.079493 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -211.427036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.427036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.880162 (E_RNA) where: Base-Base interactions energy: -142.806 where: short stacking energy: -80.142 Base-Backbone interact. energy: -0.210 local terms energy: -68.864087 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -15.741 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: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -196.670378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.670378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.833312 (E_RNA) where: Base-Base interactions energy: -118.587 where: short stacking energy: -58.239 Base-Backbone interact. energy: -0.599 local terms energy: -77.647150 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -14.484 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: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -333.630252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.630252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.648071 (E_RNA) where: Base-Base interactions energy: -224.380 where: short stacking energy: -114.365 Base-Backbone interact. energy: -0.832 local terms energy: -108.435518 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -30.108 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: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -296.583026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.583026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.701829 (E_RNA) where: Base-Base interactions energy: -196.596 where: short stacking energy: -106.096 Base-Backbone interact. energy: -1.099 local terms energy: -99.006482 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -21.947 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: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -266.674924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.674924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.750543 (E_RNA) where: Base-Base interactions energy: -166.995 where: short stacking energy: -97.024 Base-Backbone interact. energy: -0.337 local terms energy: -99.418678 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -22.086 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: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -253.743418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.743418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.952217 (E_RNA) where: Base-Base interactions energy: -158.070 where: short stacking energy: -84.280 Base-Backbone interact. energy: -0.105 local terms energy: -95.777739 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -20.141 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: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -251.736983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.736983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.963927 (E_RNA) where: Base-Base interactions energy: -161.193 where: short stacking energy: -81.678 Base-Backbone interact. energy: -0.015 local terms energy: -90.756418 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -15.422 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: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -243.669885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.669885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.836074 (E_RNA) where: Base-Base interactions energy: -151.247 where: short stacking energy: -91.648 Base-Backbone interact. energy: -0.112 local terms energy: -92.477087 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -242.879102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.879102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.994506 (E_RNA) where: Base-Base interactions energy: -155.659 where: short stacking energy: -97.385 Base-Backbone interact. energy: 0.898 local terms energy: -88.232921 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -23.995 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: 490 Temperature: 1.250000 Total energy: -222.454617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.454617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.579205 (E_RNA) where: Base-Base interactions energy: -139.763 where: short stacking energy: -82.358 Base-Backbone interact. energy: -0.156 local terms energy: -82.660369 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -13.647 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: 490 Temperature: 1.300000 Total energy: -202.401393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.401393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.567986 (E_RNA) where: Base-Base interactions energy: -132.646 where: short stacking energy: -63.500 Base-Backbone interact. energy: -0.342 local terms energy: -69.580550 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -9.443 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -13.767 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: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -184.338122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.338122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.699434 (E_RNA) where: Base-Base interactions energy: -108.279 where: short stacking energy: -57.691 Base-Backbone interact. energy: 0.660 local terms energy: -77.080795 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -11.772 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: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -329.038079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.038079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.038079 (E_RNA) where: Base-Base interactions energy: -217.999 where: short stacking energy: -110.649 Base-Backbone interact. energy: -0.222 local terms energy: -110.816807 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -282.626117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.626117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.691838 (E_RNA) where: Base-Base interactions energy: -186.489 where: short stacking energy: -106.897 Base-Backbone interact. energy: -1.067 local terms energy: -95.135712 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -19.062 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: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -279.723284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.723284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.916100 (E_RNA) where: Base-Base interactions energy: -186.567 where: short stacking energy: -93.783 Base-Backbone interact. energy: -0.213 local terms energy: -93.135641 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -16.808 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: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -272.296210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.296210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.331510 (E_RNA) where: Base-Base interactions energy: -178.208 where: short stacking energy: -96.083 Base-Backbone interact. energy: 0.253 local terms energy: -94.376789 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -256.623582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.623582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.708293 (E_RNA) where: Base-Base interactions energy: -163.171 where: short stacking energy: -93.638 Base-Backbone interact. energy: -0.245 local terms energy: -93.292643 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -23.306 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: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -241.344137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.344137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.532990 (E_RNA) where: Base-Base interactions energy: -158.553 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.350 local terms energy: -82.629240 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -225.873852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.873852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.337612 (E_RNA) where: Base-Base interactions energy: -133.114 where: short stacking energy: -76.369 Base-Backbone interact. energy: 0.158 local terms energy: -93.381152 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -18.867 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: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -207.766554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.766554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.771248 (E_RNA) where: Base-Base interactions energy: -127.285 where: short stacking energy: -62.165 Base-Backbone interact. energy: -0.398 local terms energy: -80.088222 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -12.427 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: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -209.318203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.318203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.333155 (E_RNA) where: Base-Base interactions energy: -129.188 where: short stacking energy: -69.573 Base-Backbone interact. energy: -0.011 local terms energy: -80.134775 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -13.326 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: 491 Temperature: 1.350000 Total energy: -198.759658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.759658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.785277 (E_RNA) where: Base-Base interactions energy: -125.766 where: short stacking energy: -66.462 Base-Backbone interact. energy: -0.925 local terms energy: -72.094495 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -14.532 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: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -328.969073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.969073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.183616 (E_RNA) where: Base-Base interactions energy: -220.945 where: short stacking energy: -113.676 Base-Backbone interact. energy: -2.938 local terms energy: -105.300041 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -29.239 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: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -289.862355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.862355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.911743 (E_RNA) where: Base-Base interactions energy: -182.977 where: short stacking energy: -101.511 Base-Backbone interact. energy: -0.314 local terms energy: -106.620652 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -277.003117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.003117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.013676 (E_RNA) where: Base-Base interactions energy: -174.748 where: short stacking energy: -108.250 Base-Backbone interact. energy: 0.902 local terms energy: -103.167989 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -298.364188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.364188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.421981 (E_RNA) where: Base-Base interactions energy: -202.115 where: short stacking energy: -101.215 Base-Backbone interact. energy: -0.110 local terms energy: -96.196926 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -22.707 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: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -235.777438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.777438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.861148 (E_RNA) where: Base-Base interactions energy: -142.267 where: short stacking energy: -79.384 Base-Backbone interact. energy: -0.691 local terms energy: -92.902356 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -230.075578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.075578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.168305 (E_RNA) where: Base-Base interactions energy: -146.096 where: short stacking energy: -86.790 Base-Backbone interact. energy: -0.122 local terms energy: -83.950307 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -220.701577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.701577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.779909 (E_RNA) where: Base-Base interactions energy: -144.391 where: short stacking energy: -80.621 Base-Backbone interact. energy: -0.106 local terms energy: -76.283233 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -19.089 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: 492 Temperature: 1.250000 Total energy: -210.343804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.343804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.376664 (E_RNA) where: Base-Base interactions energy: -134.633 where: short stacking energy: -67.001 Base-Backbone interact. energy: -0.551 local terms energy: -75.192187 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -219.888635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.888635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.917926 (E_RNA) where: Base-Base interactions energy: -131.956 where: short stacking energy: -71.492 Base-Backbone interact. energy: -0.353 local terms energy: -87.608597 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -204.334677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.334677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.330375 (E_RNA) where: Base-Base interactions energy: -122.575 where: short stacking energy: -68.089 Base-Backbone interact. energy: -0.091 local terms energy: -82.664724 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -323.878565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.878565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.916661 (E_RNA) where: Base-Base interactions energy: -219.434 where: short stacking energy: -113.171 Base-Backbone interact. energy: -1.162 local terms energy: -103.320211 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -276.605973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.605973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.866160 (E_RNA) where: Base-Base interactions energy: -173.880 where: short stacking energy: -105.956 Base-Backbone interact. energy: -0.544 local terms energy: -102.441544 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -23.216 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: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -269.788019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.788019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.111804 (E_RNA) where: Base-Base interactions energy: -175.874 where: short stacking energy: -98.869 Base-Backbone interact. energy: -0.559 local terms energy: -93.678698 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -22.015 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: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -288.355418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.355418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.434180 (E_RNA) where: Base-Base interactions energy: -199.581 where: short stacking energy: -98.220 Base-Backbone interact. energy: -0.182 local terms energy: -88.670610 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -22.041 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: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -253.321057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.321057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.486128 (E_RNA) where: Base-Base interactions energy: -153.058 where: short stacking energy: -93.364 Base-Backbone interact. energy: -0.650 local terms energy: -99.777483 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -24.774 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: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -232.323563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.323563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.528171 (E_RNA) where: Base-Base interactions energy: -143.167 where: short stacking energy: -86.334 Base-Backbone interact. energy: -1.089 local terms energy: -88.271723 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -20.489 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: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -224.261579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.261579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.664087 (E_RNA) where: Base-Base interactions energy: -142.814 where: short stacking energy: -78.163 Base-Backbone interact. energy: -1.219 local terms energy: -80.631497 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -13.838 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: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -212.231806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.231806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.319330 (E_RNA) where: Base-Base interactions energy: -126.954 where: short stacking energy: -72.491 Base-Backbone interact. energy: -0.596 local terms energy: -84.769612 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -16.474 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: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -210.864113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.864113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.259275 (E_RNA) where: Base-Base interactions energy: -121.756 where: short stacking energy: -64.727 Base-Backbone interact. energy: -0.068 local terms energy: -89.434755 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -17.594 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: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -214.728405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.728405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.766898 (E_RNA) where: Base-Base interactions energy: -142.257 where: short stacking energy: -70.619 Base-Backbone interact. energy: 0.460 local terms energy: -72.969452 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -12.619 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: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -330.793128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.793128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.795936 (E_RNA) where: Base-Base interactions energy: -215.698 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.305 local terms energy: -114.792416 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -29.329 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: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -284.111625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.111625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.111625 (E_RNA) where: Base-Base interactions energy: -187.546 where: short stacking energy: -114.811 Base-Backbone interact. energy: -0.011 local terms energy: -96.554262 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -298.373818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.373818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.584199 (E_RNA) where: Base-Base interactions energy: -191.972 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.002 local terms energy: -106.610229 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -24.560 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: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -275.584121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.584121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.629390 (E_RNA) where: Base-Base interactions energy: -180.279 where: short stacking energy: -96.899 Base-Backbone interact. energy: -1.869 local terms energy: -93.480539 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -25.880 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: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -259.679403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.679403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.679403 (E_RNA) where: Base-Base interactions energy: -157.838 where: short stacking energy: -85.753 Base-Backbone interact. energy: -0.484 local terms energy: -101.357509 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -243.112588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.112588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.217248 (E_RNA) where: Base-Base interactions energy: -146.672 where: short stacking energy: -82.072 Base-Backbone interact. energy: -0.811 local terms energy: -95.734321 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -25.050 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: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -216.071026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.071026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.534918 (E_RNA) where: Base-Base interactions energy: -132.592 where: short stacking energy: -61.233 Base-Backbone interact. energy: -0.866 local terms energy: -83.077369 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -12.404 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: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -229.354585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.354585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.673124 (E_RNA) where: Base-Base interactions energy: -137.216 where: short stacking energy: -80.056 Base-Backbone interact. energy: -0.566 local terms energy: -91.890921 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -17.039 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: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -215.655170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.655170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.701584 (E_RNA) where: Base-Base interactions energy: -139.800 where: short stacking energy: -75.819 Base-Backbone interact. energy: -0.310 local terms energy: -75.590867 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -13.678 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: 494 Temperature: 1.350000 Total energy: -194.137064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.137064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.197784 (E_RNA) where: Base-Base interactions energy: -114.248 where: short stacking energy: -62.740 Base-Backbone interact. energy: -1.311 local terms energy: -83.639172 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -325.992605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.992605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.103584 (E_RNA) where: Base-Base interactions energy: -218.530 where: short stacking energy: -107.149 Base-Backbone interact. energy: -1.533 local terms energy: -106.040445 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -309.371779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.371779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.502595 (E_RNA) where: Base-Base interactions energy: -200.882 where: short stacking energy: -99.551 Base-Backbone interact. energy: -0.902 local terms energy: -107.718865 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -266.570932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.570932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.637072 (E_RNA) where: Base-Base interactions energy: -180.452 where: short stacking energy: -97.371 Base-Backbone interact. energy: -0.261 local terms energy: -85.924356 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -19.481 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: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -253.277786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.277786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.356026 (E_RNA) where: Base-Base interactions energy: -155.112 where: short stacking energy: -94.161 Base-Backbone interact. energy: -0.674 local terms energy: -97.569460 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -20.135 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: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -264.543883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.543883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.670048 (E_RNA) where: Base-Base interactions energy: -165.269 where: short stacking energy: -96.941 Base-Backbone interact. energy: -0.822 local terms energy: -98.578811 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -247.558690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.558690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.655131 (E_RNA) where: Base-Base interactions energy: -153.289 where: short stacking energy: -93.439 Base-Backbone interact. energy: -0.036 local terms energy: -94.329530 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -223.519647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.519647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.668910 (E_RNA) where: Base-Base interactions energy: -141.140 where: short stacking energy: -87.280 Base-Backbone interact. energy: -0.193 local terms energy: -82.335869 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -234.087853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.087853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.093580 (E_RNA) where: Base-Base interactions energy: -156.897 where: short stacking energy: -81.591 Base-Backbone interact. energy: -0.339 local terms energy: -76.857461 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -203.417161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.417161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.569491 (E_RNA) where: Base-Base interactions energy: -125.844 where: short stacking energy: -63.812 Base-Backbone interact. energy: 1.238 local terms energy: -78.962737 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -12.651 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: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -182.003598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.003598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.749752 (E_RNA) where: Base-Base interactions energy: -105.615 where: short stacking energy: -64.312 Base-Backbone interact. energy: -0.148 local terms energy: -77.986972 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -334.413297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.413297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.089230 (E_RNA) where: Base-Base interactions energy: -224.714 where: short stacking energy: -113.175 Base-Backbone interact. energy: -1.763 local terms energy: -108.612137 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -322.615185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.615185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.647718 (E_RNA) where: Base-Base interactions energy: -223.801 where: short stacking energy: -109.457 Base-Backbone interact. energy: 0.992 local terms energy: -99.839126 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -275.916556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.916556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.989333 (E_RNA) where: Base-Base interactions energy: -169.633 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.302 local terms energy: -106.054179 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -29.721 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: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -252.814034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.814034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.048558 (E_RNA) where: Base-Base interactions energy: -156.128 where: short stacking energy: -91.605 Base-Backbone interact. energy: -0.859 local terms energy: -96.061444 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -245.458878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.458878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.557841 (E_RNA) where: Base-Base interactions energy: -161.736 where: short stacking energy: -95.892 Base-Backbone interact. energy: -1.550 local terms energy: -82.271677 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -214.714780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.714780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.743013 (E_RNA) where: Base-Base interactions energy: -129.542 where: short stacking energy: -71.265 Base-Backbone interact. energy: -0.103 local terms energy: -85.098502 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -244.933586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.933586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.373699 (E_RNA) where: Base-Base interactions energy: -157.997 where: short stacking energy: -97.117 Base-Backbone interact. energy: -0.061 local terms energy: -87.315580 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -23.496 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: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -236.121116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.121116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.178331 (E_RNA) where: Base-Base interactions energy: -144.790 where: short stacking energy: -90.678 Base-Backbone interact. energy: -0.112 local terms energy: -91.276053 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -21.770 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: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -193.346272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.346272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.163973 (E_RNA) where: Base-Base interactions energy: -128.519 where: short stacking energy: -64.987 Base-Backbone interact. energy: 0.952 local terms energy: -66.596375 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.818 (S_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: 496 Temperature: 1.350000 Total energy: -198.691539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.691539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.047584 (E_RNA) where: Base-Base interactions energy: -118.199 where: short stacking energy: -65.609 Base-Backbone interact. energy: -0.317 local terms energy: -80.531505 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -12.667 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: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -333.702498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.702498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.757834 (E_RNA) where: Base-Base interactions energy: -216.171 where: short stacking energy: -115.178 Base-Backbone interact. energy: -0.830 local terms energy: -116.756875 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -29.791 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: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -322.034893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.034893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.067426 (E_RNA) where: Base-Base interactions energy: -221.169 where: short stacking energy: -104.982 Base-Backbone interact. energy: 1.000 local terms energy: -101.898523 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -279.330262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.330262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.361434 (E_RNA) where: Base-Base interactions energy: -169.738 where: short stacking energy: -105.938 Base-Backbone interact. energy: -0.251 local terms energy: -109.372230 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -29.706 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: 497 Temperature: 1.050000 Total energy: -257.286218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.286218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.295760 (E_RNA) where: Base-Base interactions energy: -160.480 where: short stacking energy: -81.591 Base-Backbone interact. energy: -0.549 local terms energy: -96.266214 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -263.341267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.341267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.343638 (E_RNA) where: Base-Base interactions energy: -163.014 where: short stacking energy: -100.709 Base-Backbone interact. energy: -0.983 local terms energy: -99.346734 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -230.249083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.249083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.404130 (E_RNA) where: Base-Base interactions energy: -142.635 where: short stacking energy: -76.690 Base-Backbone interact. energy: -0.151 local terms energy: -87.618024 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -16.017 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: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -217.637718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.637718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.026460 (E_RNA) where: Base-Base interactions energy: -136.985 where: short stacking energy: -78.476 Base-Backbone interact. energy: -0.405 local terms energy: -80.636525 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -15.644 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: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -217.036874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.036874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.610622 (E_RNA) where: Base-Base interactions energy: -126.812 where: short stacking energy: -76.307 Base-Backbone interact. energy: -0.352 local terms energy: -90.446142 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -15.475 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: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -206.282392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.282392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.326720 (E_RNA) where: Base-Base interactions energy: -132.522 where: short stacking energy: -76.794 Base-Backbone interact. energy: -0.031 local terms energy: -73.773366 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -13.154 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: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -200.011261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.011261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.318284 (E_RNA) where: Base-Base interactions energy: -124.409 where: short stacking energy: -69.847 Base-Backbone interact. energy: -0.916 local terms energy: -74.992650 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -14.034 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: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -307.562166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.562166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.706978 (E_RNA) where: Base-Base interactions energy: -194.779 where: short stacking energy: -100.534 Base-Backbone interact. energy: 0.653 local terms energy: -113.581831 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -25.478 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: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -321.149831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.149831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.335182 (E_RNA) where: Base-Base interactions energy: -207.391 where: short stacking energy: -111.861 Base-Backbone interact. energy: -0.752 local terms energy: -113.191873 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -30.889 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: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -265.137519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.137519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.671424 (E_RNA) where: Base-Base interactions energy: -160.442 where: short stacking energy: -96.356 Base-Backbone interact. energy: -1.098 local terms energy: -104.130971 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -23.751 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: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -262.148517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.148517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.195646 (E_RNA) where: Base-Base interactions energy: -162.080 where: short stacking energy: -99.074 Base-Backbone interact. energy: -0.061 local terms energy: -100.054420 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -24.280 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: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -254.942162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.942162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.179270 (E_RNA) where: Base-Base interactions energy: -155.945 where: short stacking energy: -88.573 Base-Backbone interact. energy: -0.590 local terms energy: -98.644738 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -23.503 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: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -242.294182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.294182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.510376 (E_RNA) where: Base-Base interactions energy: -149.171 where: short stacking energy: -83.685 Base-Backbone interact. energy: -0.074 local terms energy: -93.265533 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -18.784 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: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -222.197121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.197121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.206150 (E_RNA) where: Base-Base interactions energy: -138.774 where: short stacking energy: -80.721 Base-Backbone interact. energy: -0.036 local terms energy: -83.396377 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -211.274243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.274243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.290285 (E_RNA) where: Base-Base interactions energy: -128.400 where: short stacking energy: -67.387 Base-Backbone interact. energy: -0.667 local terms energy: -82.223028 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -8.519 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: 498 Temperature: 1.300000 Total energy: -201.787944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.787944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.520791 (E_RNA) where: Base-Base interactions energy: -128.274 where: short stacking energy: -77.543 Base-Backbone interact. energy: -0.061 local terms energy: -74.185789 where: bonds (distance) C4'-P energy: -7.785 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -187.446697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.446697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.620360 (E_RNA) where: Base-Base interactions energy: -119.564 where: short stacking energy: -55.636 Base-Backbone interact. energy: -0.636 local terms energy: -67.420850 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -6.672 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: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -303.197046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.197046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.696457 (E_RNA) where: Base-Base interactions energy: -195.977 where: short stacking energy: -100.267 Base-Backbone interact. energy: -0.366 local terms energy: -107.353274 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -23.016 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: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -315.765562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.765562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.765562 (E_RNA) where: Base-Base interactions energy: -205.433 where: short stacking energy: -111.302 Base-Backbone interact. energy: -0.961 local terms energy: -109.370793 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -259.801338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.801338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.925405 (E_RNA) where: Base-Base interactions energy: -161.526 where: short stacking energy: -93.102 Base-Backbone interact. energy: -0.388 local terms energy: -98.011693 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -22.109 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: 499 Temperature: 1.050000 Total energy: -266.217668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.217668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.267133 (E_RNA) where: Base-Base interactions energy: -167.753 where: short stacking energy: -101.620 Base-Backbone interact. energy: -0.091 local terms energy: -98.422721 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -22.045 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: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -256.456540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.456540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.839442 (E_RNA) where: Base-Base interactions energy: -160.752 where: short stacking energy: -90.881 Base-Backbone interact. energy: -0.404 local terms energy: -95.683908 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -25.506 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: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -233.600364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.600364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.916084 (E_RNA) where: Base-Base interactions energy: -135.599 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.309 local terms energy: -98.008010 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -21.737 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: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -222.964416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.964416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.964416 (E_RNA) where: Base-Base interactions energy: -128.457 where: short stacking energy: -71.260 Base-Backbone interact. energy: -0.892 local terms energy: -93.615100 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -209.464913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.464913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.711965 (E_RNA) where: Base-Base interactions energy: -130.594 where: short stacking energy: -73.231 Base-Backbone interact. energy: -0.573 local terms energy: -78.545130 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -12.392 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: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -215.801354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.801354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.355761 (E_RNA) where: Base-Base interactions energy: -133.212 where: short stacking energy: -70.949 Base-Backbone interact. energy: 0.131 local terms energy: -83.274039 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -18.037 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: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -200.812284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.812284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.812284 (E_RNA) where: Base-Base interactions energy: -128.777 where: short stacking energy: -69.686 Base-Backbone interact. energy: -0.292 local terms energy: -71.743559 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -317.445270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.445270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.555426 (E_RNA) where: Base-Base interactions energy: -209.426 where: short stacking energy: -115.830 Base-Backbone interact. energy: -1.717 local terms energy: -106.411828 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -30.862 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: 500 Temperature: 0.950000 Total energy: -306.041500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.041500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.616114 (E_RNA) where: Base-Base interactions energy: -201.446 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.426 local terms energy: -104.744368 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -21.905 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: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -276.068761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.068761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.105676 (E_RNA) where: Base-Base interactions energy: -166.254 where: short stacking energy: -104.276 Base-Backbone interact. energy: -0.331 local terms energy: -109.520540 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -244.496071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.496071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.528635 (E_RNA) where: Base-Base interactions energy: -155.158 where: short stacking energy: -90.534 Base-Backbone interact. energy: 0.432 local terms energy: -89.803117 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -254.017758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.017758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.017758 (E_RNA) where: Base-Base interactions energy: -156.206 where: short stacking energy: -88.305 Base-Backbone interact. energy: -1.320 local terms energy: -96.491663 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -23.405 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: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -242.899037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.899037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.934592 (E_RNA) where: Base-Base interactions energy: -155.169 where: short stacking energy: -85.667 Base-Backbone interact. energy: -0.606 local terms energy: -87.160185 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -17.262 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: -226.223832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.223832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.012756 (E_RNA) where: Base-Base interactions energy: -137.395 where: short stacking energy: -84.148 Base-Backbone interact. energy: -1.104 local terms energy: -90.513008 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. 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: -227.075078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.075078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.167409 (E_RNA) where: Base-Base interactions energy: -140.411 where: short stacking energy: -84.808 Base-Backbone interact. energy: 0.598 local terms energy: -87.354179 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -212.603048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.603048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.465275 (E_RNA) where: Base-Base interactions energy: -134.246 where: short stacking energy: -75.010 Base-Backbone interact. energy: -0.081 local terms energy: -79.138275 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -187.374970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.374970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.381067 (E_RNA) where: Base-Base interactions energy: -117.681 where: short stacking energy: -66.000 Base-Backbone interact. energy: 1.387 local terms energy: -71.086446 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -3.932 tors. eta vs tors. theta energy: -10.440 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: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -319.535949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.535949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.709766 (E_RNA) where: Base-Base interactions energy: -212.630 where: short stacking energy: -110.755 Base-Backbone interact. energy: -0.837 local terms energy: -106.242974 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -29.418 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: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -297.914856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.914856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.103503 (E_RNA) where: Base-Base interactions energy: -187.287 where: short stacking energy: -108.431 Base-Backbone interact. energy: -0.004 local terms energy: -110.812598 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -29.960 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: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -323.738353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.738353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.852065 (E_RNA) where: Base-Base interactions energy: -216.886 where: short stacking energy: -105.703 Base-Backbone interact. energy: -0.671 local terms energy: -106.294875 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -26.139 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: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -243.420126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.420126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.529825 (E_RNA) where: Base-Base interactions energy: -152.410 where: short stacking energy: -91.387 Base-Backbone interact. energy: -0.219 local terms energy: -90.900508 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -242.877449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.877449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.261564 (E_RNA) where: Base-Base interactions energy: -148.122 where: short stacking energy: -86.445 Base-Backbone interact. energy: -1.495 local terms energy: -93.644299 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -18.198 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: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -238.941205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.941205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.019183 (E_RNA) where: Base-Base interactions energy: -144.680 where: short stacking energy: -79.775 Base-Backbone interact. energy: -0.834 local terms energy: -93.504714 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -225.239420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.239420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.239420 (E_RNA) where: Base-Base interactions energy: -139.253 where: short stacking energy: -75.238 Base-Backbone interact. energy: 1.936 local terms energy: -87.922029 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -13.841 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: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -224.257200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.257200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.365461 (E_RNA) where: Base-Base interactions energy: -146.902 where: short stacking energy: -81.980 Base-Backbone interact. energy: -0.132 local terms energy: -77.331002 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -13.988 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: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -172.206107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.206107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.725794 (E_RNA) where: Base-Base interactions energy: -107.875 where: short stacking energy: -55.931 Base-Backbone interact. energy: -0.188 local terms energy: -64.662387 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -10.219 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: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -210.312123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.312123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.935264 (E_RNA) where: Base-Base interactions energy: -130.565 where: short stacking energy: -68.811 Base-Backbone interact. energy: -0.037 local terms energy: -80.334045 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -14.743 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 18344513 moves confirmed later: 20455342 all moves confirmed: 38799855 percent of confirmed moves: 4.849982 current total energy: -286.950152 recalc. total energy: -286.950152 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 21616478 moves confirmed later: 24633733 all moves confirmed: 46250211 percent of confirmed moves: 5.781276 current total energy: -240.765206 recalc. total energy: -240.765206 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 21372204 moves confirmed later: 24396144 all moves confirmed: 45768348 percent of confirmed moves: 5.721044 current total energy: -246.750999 recalc. total energy: -246.750999 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 21545616 moves confirmed later: 24627024 all moves confirmed: 46172640 percent of confirmed moves: 5.771580 current total energy: -176.490136 recalc. total energy: -176.490136 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 23074207 moves confirmed later: 26678153 all moves confirmed: 49752360 percent of confirmed moves: 6.219045 current total energy: -217.875079 recalc. total energy: -217.875079 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 23188989 moves confirmed later: 26788399 all moves confirmed: 49977388 percent of confirmed moves: 6.247173 current total energy: -131.273667 recalc. total energy: -131.273667 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 22821300 moves confirmed later: 26328829 all moves confirmed: 49150129 percent of confirmed moves: 6.143766 current total energy: -162.782703 recalc. total energy: -162.782703 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 21754707 moves confirmed later: 24864394 all moves confirmed: 46619101 percent of confirmed moves: 5.827388 current total energy: -177.654387 recalc. total energy: -177.654387 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 22116819 moves confirmed later: 25342227 all moves confirmed: 47459046 percent of confirmed moves: 5.932381 current total energy: -156.766367 recalc. total energy: -156.766367 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 21450197 moves confirmed later: 24461832 all moves confirmed: 45912029 percent of confirmed moves: 5.739004 current total energy: -104.265766 recalc. total energy: -104.265766 out arg RESULTS//1/JYP_PFOA_2-6a855ae8_01 Time of doing 8000000 iterations: 4360.631 seconds